NPASS Natural Product

Natural Product: NPC324607

Natural Product ID:	NPC324607
Common Name:	Stanolone
IUPAC Name:	(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Synonyms:	5alpha-dihydrotestosterone; Androstanolone; Neodrol; Stanolone
Molecular Formula:	C19H30O2
Standard InCHIKey:	NVKAWKQGWWIWPM-ABEVXSGRSA-N
Standard InCHI:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1
Canonical SMILES:	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota		DOI[10.1038/nbt.2488]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	cerebrospinal fluid	PMID[16585475]
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	blood	PMID[10625505]
NPO20338	Mus musculus	Species	Muridae	Eukaryota		PMID[19425150]
NPO21027	Daphnia magna	Species	Daphniidae	Eukaryota		PMID[10702350]

Biological Activity

Activity Type	# Activity
EC50	28
IC50	47
Kd	1
Ki	22
Others	49
Potency	72

Activity Type	# Activity
Cell Line	4
Individual Protein	145
Organism	13
Others	56
Protein Family	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6	nM	10340624
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	10340624
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	2	nM	10340624
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6	nM	9871534
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	2	nM	9871534
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6	nM	10230628
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10	nM	10230628
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	4	nM	10230628
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5	nM	9925725
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	0	nM	9925725
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	3	nM	9925725
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	3200	nM	11101354
NPT6113	Individual Protein	Testis-specific androgen-binding protein	Rattus norvegicus	IC50	=	23	nM	2296011
NPT895	Individual Protein	Testis-specific androgen-binding protein	Homo sapiens	IC50	=	3.8	nM	2296011
NPT2782	Protein Family	Steroid 5-alpha-reductase	Rattus norvegicus	IC50	>>	1000	nM	3783591
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	2.2	nM	3783591
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6	nM	10230629
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	10230629
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	2	nM	10230629
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Ki	=	1550	nM	2918514
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Ki	=	220	nM	2918514
NPT441	Individual Protein	Cytochrome P450 19A1	Homo sapiens	Ratio	=	10.6		2918514
NPT894	Individual Protein	Corticosteroid binding globulin	Homo sapiens	Ki	=	1202.26	nM	15139751
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	Activity	=	5.8	uM (g of spores)-1	10.1016/S0960-894X(97)00072-3
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	Activity	=	4.2	uM (g of spores)-1	10.1016/S0960-894X(97)00072-3
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	Activity	=	2.9	uM (g of spores)-1	10.1016/S0960-894X(97)00072-3
NPT3176	Organism	Aspergillus ochraceus	Aspergillus ochraceus	Activity	=	2.7	uM (g of spores)-1	10.1016/S0960-894X(97)00072-3
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Ki	=	0.69	nM	10966753
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Ki	=	0.2818	nM	15715462
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	2.239	nM	16134935
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	100	%	16789753
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.2	nM	17034117
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.1	nM	17034117
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	17034117
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	1.82	nM	17149866
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	18.5	nM	17149866
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.3	nM	17181141
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	EC50	=	2.8	nM	17181141
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.7	nM	17439112
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	17439112
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.3	nM	17439112
NPT2	Others	Unspecified		Activity	=	100	%	17336533
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	94	%	17336533
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	95	%	17336533
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.1	nM	17257838
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.2	nM	17257838
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.1	nM	17887661
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	17887661
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.2	nM	17887661
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.1	nM	17267219
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	17267219
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.2	nM	17267219
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.7	nM	17703938
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	17703938
NPT745	Individual Protein	G-protein coupled bile acid receptor 1	Homo sapiens	EC50	=	4490	nM	18307294
NPT895	Individual Protein	Testis-specific androgen-binding protein	Homo sapiens	Kd	=	0.182	nM	18330978
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.7	nM	18400499
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.9	nM	18400499
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	18442912
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	5.1	nM	18442912
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	0.2	nM	18442912
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	0.05	nM	18442912
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	180	%	17711855
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Ki	=	0.27	nM	18805694
NPT2	Others	Unspecified		Activity	=	2.03		18514531
NPT2	Others	Unspecified		Activity	=	2.08		18514531
NPT2	Others	Unspecified		Activity	=	2.09		18514531
NPT2	Others	Unspecified		Ratio	=	0.97		18514531
NPT3031	Individual Protein	Estrogen receptor alpha	Rattus norvegicus	Activity	=	2	%	18472187
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Activity	=	70	%	18472187
NPT3036	Individual Protein	Progesterone receptor	Rattus norvegicus	Activity	=	3	%	18472187
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	Activity	=	2	%	18472187
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	50	%	19432422
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	200	%	19432422
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	138	kN/m2	19432422
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	1	nM	19606870
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	2	nM	19606870
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	73	%	19606870
NPT2	Others	Unspecified		EC50	=	1.259	nM	19856921
NPT4864	Individual Protein	Androgen Receptor	Mus musculus	EC50	=	3.981	nM	19856921
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	20	nM	19863083
NPT900	Individual Protein	3-keto-steroid reductase	Homo sapiens	Inhibition	=	49.6	%	19772289
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	4.7	nM	20510622
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	10	nM	21036041
NPT149	Individual Protein	Endoplasmic reticulum-associated amyloid beta-peptide-binding protein	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	=	19952.6	nM	PubChem BioAssay data set
NPT347	Cell Line	Lymphoblastoid cells	Homo sapiens	Potency	=	50118.7	nM	PubChem BioAssay data set
NPT109	Individual Protein	Cytochrome P450 3A4	Homo sapiens	Potency	=	15848.9	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ki	=	10	nM	24900290
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	0.05	nM	24900290
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	3.1	nM	21349712
NPT1462	Individual Protein	Progesterone receptor	Oryctolagus cuniculus	IC50	=	440	nM	21349712
NPT2	Others	Unspecified		IC50	=	340000	nM	21349712
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	IC50	=	20000	nM	21349712
NPT448	Individual Protein	Mineralocorticoid receptor	Rattus norvegicus	IC50	=	2100	nM	21349712
NPT4864	Individual Protein	Androgen Receptor	Mus musculus	Activity	=	320	%	21741247
NPT198	Individual Protein	Vitamin D receptor	Homo sapiens	Potency		89125.1	nM	PubChem BioAssay data set
NPT546	Individual Protein	Retinoid X receptor alpha	Homo sapiens	Potency		7943.3	nM	PubChem BioAssay data set
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency		446.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		7.1	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		0.6	nM	PubChem BioAssay data set
NPT135	Individual Protein	Chromobox protein homolog 1	Homo sapiens	Potency		79432.8	nM	PubChem BioAssay data set
NPT98	Individual Protein	HERG	Homo sapiens	Potency		31622.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	Potency		19952.6	nM	PubChem BioAssay data set
NPT106	Individual Protein	Peroxisome proliferator-activated receptor delta	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT249	Individual Protein	Glucocorticoid receptor	Homo sapiens	Potency		10000	nM	PubChem BioAssay data set
NPT901	Individual Protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT902	Individual Protein	UDP-glucuronosyltransferase 1A4	Homo sapiens	Activity	=	18	pm/min/mg	10836148
NPT696	Individual Protein	UDP-glucuronosyltransferase 2A1	Homo sapiens	Activity	=	182	pm/min/mg	10836148
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	18	total picomoles	10836148
NPT697	Individual Protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Activity	=	0	pm/min/mg	10836148
NPT695	Individual Protein	UDP-glucuronosyltransferase 1-8	Homo sapiens	Activity	=	43	pm/min/mg	10836148
NPT704	Individual Protein	UDP-glucuronosyltransferase 2B15	Homo sapiens	Activity	=	39.4	pm/min/mg	10836148
NPT904	Individual Protein	UDP-glucuronosyltransferase 2B17	Homo sapiens	Activity	=	14	pm/min/mg	10836148
NPT699	Individual Protein	UDP-glucuronosyltransferase 1-10	Homo sapiens	Activity	=	36	pm/min/mg	10836148
NPT695	Individual Protein	UDP-glucuronosyltransferase 1-8	Homo sapiens	Activity	=	81	pm/min/mg	10836148
NPT275	Individual Protein	Progesterone receptor	Bos taurus	IC50	=	1247	nM	DrugMatrix in vitro pharmacology data
NPT275	Individual Protein	Progesterone receptor	Bos taurus	Ki	=	163	nM	DrugMatrix in vitro pharmacology data
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	2.305	nM	DrugMatrix in vitro pharmacology data
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	Ki	=	1.537	nM	DrugMatrix in vitro pharmacology data
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	3.1	nM	21944856
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	EC50	=	0.97	nM	21944856
NPT1462	Individual Protein	Progesterone receptor	Oryctolagus cuniculus	IC50	=	440	nM	21944856
NPT2	Others	Unspecified		IC50	=	340000	nM	21944856
NPT1454	Individual Protein	Glucocorticoid receptor	Rattus norvegicus	IC50	=	20000	nM	21944856
NPT448	Individual Protein	Mineralocorticoid receptor	Rattus norvegicus	IC50	=	2100	nM	21944856
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	98	%	21944856
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	62	%	21944856
NPT299	Individual Protein	Androgen Receptor	Rattus norvegicus	IC50	=	2	nM	21944856
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	2.1	nM	22094279
NPT2	Others	Unspecified		IC50	=	2.6	nM	22094279
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	22094279
NPT2	Others	Unspecified		IC50	>	10000	nM	22094279
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6.2	nM	22094279
NPT2	Others	Unspecified		EC50	=	15	nM	22094279
NPT2	Others	Unspecified		EC50	=	12	nM	22094279
NPT445	Individual Protein	Peripheral myelin protein 22	Rattus norvegicus	Potency		32196.8	nM	PubChem BioAssay data set
NPT10	Individual Protein	Geminin	Homo sapiens	Potency		29092.9	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		24336.5	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		66824.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		25118.9	nM	PubChem BioAssay data set
NPT102	Individual Protein	Interleukin-8	Homo sapiens	Potency		66824.2	nM	PubChem BioAssay data set
NPT103	Individual Protein	Nuclear receptor ROR-gamma	Homo sapiens	Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17782.8	nM	PubChem BioAssay data set
NPT101	Individual Protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency		35481.3	nM	PubChem BioAssay data set
NPT1417	Individual Protein	Transcriptional regulator ERG	Homo sapiens	Potency		11220.2	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ratio	=	4000		22897611
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	8	nM	22897611
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Ratio	=	4000		22957947
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Activity	=	8	nM	22957947
NPT4864	Individual Protein	Androgen Receptor	Mus musculus	IC50	=	1	nM	23527816
NPT2	Others	Unspecified		EC50	=	15	nM	23199477
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	6.2	nM	23199477
NPT2	Others	Unspecified		IC50	>	10000	nM	23199477
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	>	10000	nM	23199477
NPT2	Others	Unspecified		IC50	=	2.6	nM	23199477
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	2.1	nM	23199477
NPT2	Others	Unspecified		Potency		431.3	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		9.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		76	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		421.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		43129.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		18995.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		848.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		50118.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19095.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		28183.8	nM	PubChem BioAssay data set
NPT152	Individual Protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency		26973.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		14960.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		26603.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		5381.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		47965.8	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		3.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		48391.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		19265.1	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		5.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		2391.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6092.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		33491.5	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		0.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		60921.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		6775.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		8485.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		3548.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		298.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		21.7	nM	PubChem BioAssay data set
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	11	nM	10.1039/C3MD20341G
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	94.6	ug	513073
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	50.5	ug	513073
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	56.7	ug	513073
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Activity	=	9.10E-05	ug	513073
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	0.13	nM	25121964
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	EC50	=	0.18	nM	25305688
NPT163	Individual Protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Potency		27591.2	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		27591.2	nM	PubChem BioAssay data set
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		54296.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		12155.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		57993.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		60385.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		67753.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		42749.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		17408.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		30689.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		4839.2	nM	PubChem BioAssay data set
NPT6114	Cell Line	LAPC4	Homo sapiens	Activity	=	28.8	%	26277760
NPT6114	Cell Line	LAPC4	Homo sapiens	Activity	=	51.5	%	26277760
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	IC50	=	13.1	nM	26305181

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC324607 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	153
0.1-0.2	1732
0.2-0.3	8872
0.3-0.4	9245
0.4-0.5	4205
0.5-0.6	4047
0.6-0.7	2084
0.7-0.8	435
0.8-0.85	77
0.85-0.9	27
0.9-0.95	10
0.95-1	2

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC321732
0.9552	High Similarity	NPC310766
0.9394	High Similarity	NPC327728
0.9394	High Similarity	NPC213178
0.9394	High Similarity	NPC6120
0.9394	High Similarity	NPC131892
0.913	High Similarity	NPC472854
0.9118	High Similarity	NPC151018
0.9118	High Similarity	NPC89310
0.9118	High Similarity	NPC320549
0.9118	High Similarity	NPC58057
0.9118	High Similarity	NPC156277
0.8986	High Similarity	NPC232112
0.8857	High Similarity	NPC254340
0.8857	High Similarity	NPC133922
0.8841	High Similarity	NPC473267
0.8732	High Similarity	NPC125767
0.8732	High Similarity	NPC24014
0.8732	High Similarity	NPC195155
0.8732	High Similarity	NPC27349
0.8732	High Similarity	NPC273366
0.8732	High Similarity	NPC97534
0.8732	High Similarity	NPC21220
0.8732	High Similarity	NPC174964
0.8732	High Similarity	NPC159789
0.8696	High Similarity	NPC476731
0.8649	High Similarity	NPC470609
0.8611	High Similarity	NPC472486
0.8611	High Similarity	NPC5767
0.8611	High Similarity	NPC475742
0.8611	High Similarity	NPC472487
0.8592	High Similarity	NPC167702
0.8592	High Similarity	NPC280026
0.8551	High Similarity	NPC252032
0.8551	High Similarity	NPC476734
0.8551	High Similarity	NPC319671
0.8551	High Similarity	NPC469941
0.8533	High Similarity	NPC469745
0.8514	High Similarity	NPC472310
0.8493	Intermediate Similarity	NPC23884
0.8493	Intermediate Similarity	NPC221420
0.8493	Intermediate Similarity	NPC474404
0.8493	Intermediate Similarity	NPC180199
0.8493	Intermediate Similarity	NPC477919
0.8493	Intermediate Similarity	NPC475031
0.8493	Intermediate Similarity	NPC264602
0.8472	Intermediate Similarity	NPC212733
0.8472	Intermediate Similarity	NPC472311
0.8429	Intermediate Similarity	NPC477850
0.8429	Intermediate Similarity	NPC477929
0.8421	Intermediate Similarity	NPC317066
0.8421	Intermediate Similarity	NPC328007
0.8406	Intermediate Similarity	NPC473225
0.8406	Intermediate Similarity	NPC2568
0.8406	Intermediate Similarity	NPC474954
0.8406	Intermediate Similarity	NPC103647
0.8406	Intermediate Similarity	NPC260319
0.8406	Intermediate Similarity	NPC180777
0.8378	Intermediate Similarity	NPC199965
0.8378	Intermediate Similarity	NPC185465
0.8378	Intermediate Similarity	NPC476732
0.8358	Intermediate Similarity	NPC167995
0.8358	Intermediate Similarity	NPC281540
0.8358	Intermediate Similarity	NPC118937
0.8358	Intermediate Similarity	NPC159654
0.8356	Intermediate Similarity	NPC4209
0.8312	Intermediate Similarity	NPC327451
0.831	Intermediate Similarity	NPC126642
0.8289	Intermediate Similarity	NPC77311
0.8286	Intermediate Similarity	NPC64466
0.8267	Intermediate Similarity	NPC320144
0.8243	Intermediate Similarity	NPC317913
0.8243	Intermediate Similarity	NPC143133
0.8243	Intermediate Similarity	NPC298168
0.8243	Intermediate Similarity	NPC207010
0.8194	Intermediate Similarity	NPC68426
0.8194	Intermediate Similarity	NPC282905
0.8194	Intermediate Similarity	NPC477229
0.8182	Intermediate Similarity	NPC46881
0.8169	Intermediate Similarity	NPC108131
0.8158	Intermediate Similarity	NPC472853
0.8133	Intermediate Similarity	NPC80089
0.8133	Intermediate Similarity	NPC171426
0.8133	Intermediate Similarity	NPC324700
0.8133	Intermediate Similarity	NPC224802
0.8133	Intermediate Similarity	NPC34046
0.8116	Intermediate Similarity	NPC268736
0.8116	Intermediate Similarity	NPC42060
0.8116	Intermediate Similarity	NPC477931
0.8116	Intermediate Similarity	NPC44122
0.8082	Intermediate Similarity	NPC159325
0.8082	Intermediate Similarity	NPC168511
0.8082	Intermediate Similarity	NPC477930
0.8082	Intermediate Similarity	NPC130011
0.8077	Intermediate Similarity	NPC472498
0.8077	Intermediate Similarity	NPC245866
0.8077	Intermediate Similarity	NPC259173
0.8056	Intermediate Similarity	NPC469940
0.8056	Intermediate Similarity	NPC290058
0.8028	Intermediate Similarity	NPC474962
0.8028	Intermediate Similarity	NPC196197
0.8026	Intermediate Similarity	NPC31302
0.8026	Intermediate Similarity	NPC245029
0.8026	Intermediate Similarity	NPC52951
0.8026	Intermediate Similarity	NPC201276
0.8026	Intermediate Similarity	NPC80891
0.8026	Intermediate Similarity	NPC201459
0.8	Intermediate Similarity	NPC472984
0.8	Intermediate Similarity	NPC476727
0.8	Intermediate Similarity	NPC477918
0.8	Intermediate Similarity	NPC474221
0.8	Intermediate Similarity	NPC474448
0.8	Intermediate Similarity	NPC476726
0.8	Intermediate Similarity	NPC130459
0.8	Intermediate Similarity	NPC478180
0.8	Intermediate Similarity	NPC106078
0.7975	Intermediate Similarity	NPC161423
0.7975	Intermediate Similarity	NPC82902
0.7975	Intermediate Similarity	NPC321187
0.7975	Intermediate Similarity	NPC58841
0.7975	Intermediate Similarity	NPC329043
0.7975	Intermediate Similarity	NPC227064
0.7973	Intermediate Similarity	NPC267753
0.7971	Intermediate Similarity	NPC475943
0.7971	Intermediate Similarity	NPC243469
0.7971	Intermediate Similarity	NPC190827
0.7949	Intermediate Similarity	NPC477935
0.7949	Intermediate Similarity	NPC30583
0.7949	Intermediate Similarity	NPC170985
0.7949	Intermediate Similarity	NPC289486
0.7949	Intermediate Similarity	NPC61107
0.7949	Intermediate Similarity	NPC477858
0.7949	Intermediate Similarity	NPC110780
0.7949	Intermediate Similarity	NPC145143
0.7945	Intermediate Similarity	NPC81759
0.7945	Intermediate Similarity	NPC474123
0.7941	Intermediate Similarity	NPC114891
0.7922	Intermediate Similarity	NPC477851
0.7895	Intermediate Similarity	NPC329117
0.7879	Intermediate Similarity	NPC476735
0.7875	Intermediate Similarity	NPC474218
0.7867	Intermediate Similarity	NPC477932
0.7867	Intermediate Similarity	NPC477933
0.7867	Intermediate Similarity	NPC108840
0.7848	Intermediate Similarity	NPC268578
0.7848	Intermediate Similarity	NPC475726
0.7848	Intermediate Similarity	NPC292458
0.7848	Intermediate Similarity	NPC217559
0.7848	Intermediate Similarity	NPC472743
0.7848	Intermediate Similarity	NPC472744
0.7821	Intermediate Similarity	NPC474484
0.7821	Intermediate Similarity	NPC12933
0.7821	Intermediate Similarity	NPC103754
0.7821	Intermediate Similarity	NPC58631
0.7812	Intermediate Similarity	NPC53245
0.7812	Intermediate Similarity	NPC288296
0.7808	Intermediate Similarity	NPC472309
0.7794	Intermediate Similarity	NPC71460
0.7794	Intermediate Similarity	NPC218585
0.7794	Intermediate Similarity	NPC148174
0.7778	Intermediate Similarity	NPC472272
0.7778	Intermediate Similarity	NPC469994
0.7778	Intermediate Similarity	NPC477820
0.7778	Intermediate Similarity	NPC80590
0.7763	Intermediate Similarity	NPC472746
0.7763	Intermediate Similarity	NPC149249
0.775	Intermediate Similarity	NPC50438
0.775	Intermediate Similarity	NPC474996
0.775	Intermediate Similarity	NPC471044
0.775	Intermediate Similarity	NPC474482
0.775	Intermediate Similarity	NPC263974
0.775	Intermediate Similarity	NPC474233
0.775	Intermediate Similarity	NPC473336
0.775	Intermediate Similarity	NPC475745
0.7746	Intermediate Similarity	NPC63190
0.7733	Intermediate Similarity	NPC477934
0.7733	Intermediate Similarity	NPC179858
0.7722	Intermediate Similarity	NPC268040
0.7722	Intermediate Similarity	NPC151519
0.7722	Intermediate Similarity	NPC477936
0.7722	Intermediate Similarity	NPC121121
0.7692	Intermediate Similarity	NPC164999
0.7692	Intermediate Similarity	NPC261616
0.7683	Intermediate Similarity	NPC317590
0.7683	Intermediate Similarity	NPC472495
0.7683	Intermediate Similarity	NPC472497
0.7683	Intermediate Similarity	NPC134197
0.7681	Intermediate Similarity	NPC209686
0.7681	Intermediate Similarity	NPC236099
0.7681	Intermediate Similarity	NPC249078
0.7671	Intermediate Similarity	NPC232925
0.7671	Intermediate Similarity	NPC251201
0.7671	Intermediate Similarity	NPC63588
0.7662	Intermediate Similarity	NPC26029
0.7654	Intermediate Similarity	NPC102292
0.7654	Intermediate Similarity	NPC292553
0.7654	Intermediate Similarity	NPC76518
0.7639	Intermediate Similarity	NPC100917
0.7639	Intermediate Similarity	NPC31187
0.7639	Intermediate Similarity	NPC478228

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC324607 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	236
0.1-0.2	2919
0.2-0.3	4047
0.3-0.4	1247
0.4-0.5	292
0.5-0.6	218
0.6-0.7	155
0.7-0.8	21
0.8-0.85	14
0.85-0.9	4
0.9-0.95	5
0.95-1	3

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD3698	Phase 2
0.9846	High Similarity	NPD4244	Approved
0.9846	High Similarity	NPD4245	Approved
0.9394	High Similarity	NPD3699	Clinical (unspecified phase)
0.9394	High Similarity	NPD3700	Clinical (unspecified phase)
0.9118	High Similarity	NPD4809	Clinical (unspecified phase)
0.9118	High Similarity	NPD4808	Clinical (unspecified phase)
0.9077	High Similarity	NPD3171	Clinical (unspecified phase)
0.8971	High Similarity	NPD4789	Approved
0.8732	High Similarity	NPD3703	Phase 2
0.8592	High Similarity	NPD6113	Clinical (unspecified phase)
0.8571	High Similarity	NPD5777	Approved
0.8406	Intermediate Similarity	NPD5361	Clinical (unspecified phase)
0.8406	Intermediate Similarity	NPD5360	Phase 3
0.8382	Intermediate Similarity	NPD4224	Phase 2
0.8378	Intermediate Similarity	NPD3671	Phase 1
0.8356	Intermediate Similarity	NPD6117	Approved
0.8243	Intermediate Similarity	NPD6116	Phase 1
0.8219	Intermediate Similarity	NPD3702	Approved
0.8133	Intermediate Similarity	NPD6118	Approved
0.8133	Intermediate Similarity	NPD6697	Approved
0.8133	Intermediate Similarity	NPD6114	Approved
0.8133	Intermediate Similarity	NPD6115	Approved
0.8077	Intermediate Similarity	NPD4788	Approved
0.8056	Intermediate Similarity	NPD6081	Approved
0.8056	Intermediate Similarity	NPD4758	Discontinued
0.7975	Intermediate Similarity	NPD3665	Phase 1
0.7975	Intermediate Similarity	NPD3133	Approved
0.7975	Intermediate Similarity	NPD3666	Approved
0.7722	Intermediate Similarity	NPD3667	Approved
0.7671	Intermediate Similarity	NPD4787	Phase 1
0.7531	Intermediate Similarity	NPD4786	Approved
0.75	Intermediate Similarity	NPD3198	Approved
0.7439	Intermediate Similarity	NPD7520	Clinical (unspecified phase)
0.7436	Intermediate Similarity	NPD5364	Discontinued
0.7349	Intermediate Similarity	NPD3618	Phase 1
0.7297	Intermediate Similarity	NPD4267	Clinical (unspecified phase)
0.7294	Intermediate Similarity	NPD4753	Phase 2
0.7284	Intermediate Similarity	NPD4223	Phase 3
0.7284	Intermediate Similarity	NPD4221	Approved
0.7241	Intermediate Similarity	NPD4202	Approved
0.7215	Intermediate Similarity	NPD3617	Approved
0.716	Intermediate Similarity	NPD4692	Approved
0.716	Intermediate Similarity	NPD4139	Approved
0.7108	Intermediate Similarity	NPD4197	Approved
0.7093	Intermediate Similarity	NPD5328	Approved
0.7024	Intermediate Similarity	NPD5329	Approved
0.6977	Remote Similarity	NPD7513	Clinical (unspecified phase)
0.6962	Remote Similarity	NPD3701	Clinical (unspecified phase)
0.6941	Remote Similarity	NPD4688	Approved
0.6941	Remote Similarity	NPD4690	Approved
0.6941	Remote Similarity	NPD4689	Approved
0.6941	Remote Similarity	NPD4693	Phase 3
0.6941	Remote Similarity	NPD7521	Approved
0.6941	Remote Similarity	NPD5205	Approved
0.6941	Remote Similarity	NPD4138	Approved
0.6941	Remote Similarity	NPD5279	Phase 3
0.6941	Remote Similarity	NPD6409	Approved
0.6941	Remote Similarity	NPD7146	Approved
0.6941	Remote Similarity	NPD7334	Approved
0.6941	Remote Similarity	NPD5330	Approved
0.6941	Remote Similarity	NPD6684	Approved
0.6932	Remote Similarity	NPD6079	Approved
0.6923	Remote Similarity	NPD4755	Approved
0.6905	Remote Similarity	NPD3668	Phase 3
0.6889	Remote Similarity	NPD5210	Approved
0.6889	Remote Similarity	NPD4629	Approved
0.6829	Remote Similarity	NPD6928	Phase 2
0.6782	Remote Similarity	NPD6903	Approved
0.6774	Remote Similarity	NPD5286	Approved
0.6774	Remote Similarity	NPD4696	Approved
0.6774	Remote Similarity	NPD5285	Approved
0.6774	Remote Similarity	NPD4700	Approved
0.6744	Remote Similarity	NPD3574	Clinical (unspecified phase)
0.6744	Remote Similarity	NPD4694	Approved
0.6744	Remote Similarity	NPD5690	Phase 2
0.6744	Remote Similarity	NPD5280	Approved
0.6742	Remote Similarity	NPD8034	Phase 2
0.6742	Remote Similarity	NPD8035	Phase 2
0.6739	Remote Similarity	NPD6084	Phase 2
0.6739	Remote Similarity	NPD6083	Phase 2
0.6702	Remote Similarity	NPD5223	Approved
0.6667	Remote Similarity	NPD8170	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD6399	Phase 3
0.6632	Remote Similarity	NPD5226	Approved
0.6632	Remote Similarity	NPD5211	Phase 2
0.6632	Remote Similarity	NPD5225	Approved
0.6632	Remote Similarity	NPD5224	Approved
0.6632	Remote Similarity	NPD4633	Approved
0.663	Remote Similarity	NPD4697	Phase 3
0.663	Remote Similarity	NPD5222	Approved
0.663	Remote Similarity	NPD5221	Approved
0.663	Remote Similarity	NPD5220	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD5175	Approved
0.6562	Remote Similarity	NPD5174	Approved
0.6562	Remote Similarity	NPD4754	Approved
0.6559	Remote Similarity	NPD5173	Approved
0.6556	Remote Similarity	NPD7515	Phase 2
0.6522	Remote Similarity	NPD5695	Phase 3
0.6522	Remote Similarity	NPD3729	Clinical (unspecified phase)
0.6522	Remote Similarity	NPD615	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD4195	Approved
0.6495	Remote Similarity	NPD5141	Approved
0.6494	Remote Similarity	NPD6705	Phase 1
0.6489	Remote Similarity	NPD5696	Approved
0.6429	Remote Similarity	NPD6675	Approved
0.6429	Remote Similarity	NPD4768	Approved
0.6429	Remote Similarity	NPD6402	Approved
0.6429	Remote Similarity	NPD4748	Discontinued
0.6429	Remote Similarity	NPD5739	Approved
0.6429	Remote Similarity	NPD4767	Approved
0.6429	Remote Similarity	NPD7128	Approved
0.6429	Remote Similarity	NPD7525	Registered
0.6421	Remote Similarity	NPD8418	Phase 2
0.642	Remote Similarity	NPD6942	Approved
0.642	Remote Similarity	NPD7339	Approved
0.6386	Remote Similarity	NPD4802	Phase 2
0.6386	Remote Similarity	NPD4238	Approved
0.6374	Remote Similarity	NPD5281	Approved
0.6374	Remote Similarity	NPD5284	Approved
0.6364	Remote Similarity	NPD6098	Approved
0.6364	Remote Similarity	NPD5697	Approved
0.6364	Remote Similarity	NPD6412	Phase 2
0.6364	Remote Similarity	NPD5701	Approved
0.6316	Remote Similarity	NPD7638	Approved
0.6304	Remote Similarity	NPD5133	Approved
0.63	Remote Similarity	NPD4729	Approved
0.63	Remote Similarity	NPD5128	Approved
0.63	Remote Similarity	NPD6011	Approved
0.63	Remote Similarity	NPD4730	Approved
0.63	Remote Similarity	NPD6881	Approved
0.63	Remote Similarity	NPD6899	Approved
0.63	Remote Similarity	NPD7320	Approved
0.6264	Remote Similarity	NPD4096	Approved
0.6263	Remote Similarity	NPD6920	Discontinued
0.625	Remote Similarity	NPD4243	Approved
0.625	Remote Similarity	NPD7640	Approved
0.625	Remote Similarity	NPD7639	Approved
0.6238	Remote Similarity	NPD6012	Approved
0.6238	Remote Similarity	NPD6372	Approved
0.6238	Remote Similarity	NPD6014	Approved
0.6238	Remote Similarity	NPD6373	Approved
0.6238	Remote Similarity	NPD6013	Approved
0.6237	Remote Similarity	NPD7748	Approved
0.6235	Remote Similarity	NPD4695	Discontinued
0.6222	Remote Similarity	NPD5737	Approved
0.6222	Remote Similarity	NPD5208	Approved
0.6222	Remote Similarity	NPD6672	Approved
0.6212	Remote Similarity	NPD384	Approved
0.6212	Remote Similarity	NPD385	Approved
0.6203	Remote Similarity	NPD4137	Phase 3
0.619	Remote Similarity	NPD4776	Phase 2
0.619	Remote Similarity	NPD4777	Suspended
0.618	Remote Similarity	NPD4519	Discontinued
0.618	Remote Similarity	NPD4623	Approved
0.6176	Remote Similarity	NPD5251	Approved
0.6176	Remote Similarity	NPD4634	Approved
0.6176	Remote Similarity	NPD5134	Clinical (unspecified phase)
0.6176	Remote Similarity	NPD5249	Phase 3
0.6176	Remote Similarity	NPD7290	Approved
0.6176	Remote Similarity	NPD5250	Approved
0.6176	Remote Similarity	NPD7102	Approved
0.6176	Remote Similarity	NPD5135	Approved
0.6176	Remote Similarity	NPD5169	Approved
0.6176	Remote Similarity	NPD6883	Approved
0.6176	Remote Similarity	NPD5247	Approved
0.6176	Remote Similarity	NPD5248	Approved
0.6154	Remote Similarity	NPD6904	Approved
0.6154	Remote Similarity	NPD6673	Approved
0.6154	Remote Similarity	NPD6080	Approved
0.6139	Remote Similarity	NPD6415	Discontinued
0.6125	Remote Similarity	NPD4691	Approved
0.6125	Remote Similarity	NPD4747	Approved
0.6122	Remote Similarity	NPD7632	Discontinued
0.6117	Remote Similarity	NPD5216	Approved
0.6117	Remote Similarity	NPD6847	Approved
0.6117	Remote Similarity	NPD6649	Approved
0.6117	Remote Similarity	NPD5217	Approved
0.6117	Remote Similarity	NPD5215	Approved
0.6117	Remote Similarity	NPD6617	Approved
0.6117	Remote Similarity	NPD6869	Approved
0.6117	Remote Similarity	NPD6401	Clinical (unspecified phase)
0.6117	Remote Similarity	NPD6650	Approved
0.6117	Remote Similarity	NPD5127	Approved
0.6117	Remote Similarity	NPD8130	Phase 1
0.6111	Remote Similarity	NPD4751	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD6924	Approved
0.6098	Remote Similarity	NPD6926	Approved
0.6098	Remote Similarity	NPD4785	Approved
0.6098	Remote Similarity	NPD4784	Approved
0.6076	Remote Similarity	NPD3621	Clinical (unspecified phase)
0.6058	Remote Similarity	NPD6882	Approved
0.6058	Remote Similarity	NPD8297	Approved
0.6047	Remote Similarity	NPD5368	Approved
0.6044	Remote Similarity	NPD4518	Approved
0.6042	Remote Similarity	NPD7902	Approved
0.6024	Remote Similarity	NPD5275	Approved
0.6024	Remote Similarity	NPD4190	Phase 3
0.6022	Remote Similarity	NPD5693	Phase 1
0.6	Remote Similarity	NPD4632	Approved

Structure

CID324607 OpenBabel06191716172D 21 24 0 0 1 0 0 0 0 0999 V2000 2.5073 -0.4461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1778 -1.4457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 -0.9634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8356 0.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -2.8933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5078 -2.4111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1781 -2.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 -1.4466 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6717 -0.9639 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8358 0.4822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5075 -1.4461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0443 -2.9102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 1.4822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 18 1 6 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 M END $$$$

External Identifiers

PubChem CID	10635
ChEMBL	CHEMBL27769
ZINC

Physicochemical Properties

Molecular Weight:	290.22
ALogP:	0.0179
MLogP:	3.33
XLogP:	4.498
# Rotatable Bonds:	3
Polar Surface Area:	37.3
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	4
# Heavy Atoms:	21

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