NPASS Natural Product

Natural Product: NPC221148

Natural Product ID:	NPC221148
Common Name:	Spectinomycin
IUPAC Name:
Synonyms:	Spectinomycin; Trobicin
Molecular Formula:	C14H24N2O7
Standard InCHIKey:	UNFWWIHTNXNPBV-WXKVUWSESA-N
Standard InCHI:	InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
Canonical SMILES:	CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	BGC0000715;BGC0000716 ;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO28993.16	Streptomyces venezuelae sm5	Subspecies	Streptomycetaceae	Bacteria	StreptomeDB*
NPO28993	Streptomyces venezuelae	Species	Streptomycetaceae	Bacteria	StreptomeDB*
NPO22373	Streptomyces spectabilis	Species	Streptomycetaceae	Bacteria	StreptomeDB*

Biological Activity

Activity Type	# Activity
Kd	1
MIC	118
Others	43
Potency	1

Activity Type	# Activity
Individual Protein	2
Organism	155
Others	5
Uncleic Acid	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT144	Individual Protein	Telomerase reverse transcriptase	Homo sapiens	Inhibition	=	0	%	15177454
NPT2	Others	Unspecified		Inhibition	=	0	%	15177454
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	256	ug/ml	17145801
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	<	0.25	ug/ml	17145801
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	32	ug/ml	17145801
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	128	ug/ml	17145801
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	64	ug/ml	17145801
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	20	ug/ml	17210778
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	300	ug/ml	17210778
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	>	8192	ug/ml	17371823
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	4096	ug/ml	17371823
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	8192	ug/ml	17371823
NPT746	Organism	Pasteurella multocida	Pasteurella multocida	MIC	=	16	ug/ml	17371823
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	17438056
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	=	32	ug/ml	17438056
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC50	=	16	ug/ml	17638695
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	16	ug/ml	17638695
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC	=	32	ug/ml	17638695
NPT2756	Organism	Mycoplasma putrefaciens	Mycoplasma putrefaciens	MIC90	=	32	ug/ml	17638695
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	256	ug/ml	17875999
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	16	ug/ml	17875999
NPT19	Organism	Escherichia coli	Escherichia coli	MIC90	=	20	ug/ml	19959361
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	128	ug/ml	20188576
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	20008780
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	64	ug/ml	20008780
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	=	8	ug/ml	18663018
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC	=	16	ug/ml	18663018
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	64	ug/ml	20498323
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	1024	ug/ml	20498323
NPT2907	Organism	Burkholderia pseudomallei	Burkholderia pseudomallei	MIC	=	2048	ug/ml	20498323
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	8	ug/ml	20547812
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	256	ug/ml	20547812
NPT2	Others	Unspecified		MIC	=	6	ug/ml	20547812
NPT2	Others	Unspecified		MIC	=	128	ug/ml	20547812
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	4	ug/ml	20547812
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	256	ug/ml	20547812
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	512	ug/ml	20547812
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	8	ug/ml	20547812
NPT720	Organism	Enterobacter aerogenes	Enterobacter aerogenes	MIC	=	128	ug/ml	20547812
NPT1101	Organism	Staphylococcus aureus subsp. aureus RN4220	Staphylococcus aureus subsp. aureus RN4220	MIC	=	64	ug/ml	18519725
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	64	ug/ml	18519725
NPT566	Organism	Salmonella typhimurium	Salmonella enterica subsp. enterica serovar Typhimurium	MIC	>	256	ug/ml	19470505
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	25	ug/ml	20876376
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	12.5	ug/ml	20876376
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	Activity	=	100	%	21098249
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC50	<=	32	ug/ml	21098249
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	MIC90	<=	32	ug/ml	21098249
NPT1522	Organism	Neisseria gonorrhoeae	Neisseria gonorrhoeae	Activity	=	0	%	21098249
NPT317	Uncleic Acid	Nucleic Acid		Kd	>	100000	nM	22257890
NPT1107	Organism	Mycobacterium smegmatis str. MC2 155	Mycobacterium smegmatis str. MC2 155	MIC	=	32	ug/ml	23205944
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	=	59	%	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	1.1	%	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	0.8	%	10.1584/jpestics.28.183
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	Activity	=	8.31	%	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	Activity	=	5.01	%	10.1584/jpestics.28.183
NPT2758	Organism	Streptomyces alboniger	Streptomyces alboniger	IZ	=	35	mm	10.1584/jpestics.28.183
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	20	mm	10.1584/jpestics.28.183
NPT2759	Organism	Streptomyces acidiscabies	Streptomyces acidiscabies	IZ	=	31	mm	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	27	mm	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	19	mm	10.1584/jpestics.28.183
NPT2760	Organism	Streptomyces scabiei	Streptomyces scabiei	IZ	=	11	mm	10.1584/jpestics.28.183
NPT49	Individual Protein	DNA-(apurinic or apyrimidinic site) lyase	Homo sapiens	Potency		3548.1	nM	PubChem BioAssay data set
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	84.12	nM	10.1039/C3MD00387F
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	84.12	nM	24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	5.25	nM	24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	FC	=	16		24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	FC	=	2		24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	FC	=	4		24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	10.52	nM	24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	42.05	nM	24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC99	=	21.04	nM	24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	Ratio	=	0.062		24997576
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	Ratio	=	0.5		24997576

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 NPC221148 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	131
0.1-0.2	3388
0.2-0.3	17627
0.3-0.4	8170
0.4-0.5	1345
0.5-0.6	175
0.6-0.7	29
0.7-0.8	24
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.7981	Intermediate Similarity	NPC56298
0.7981	Intermediate Similarity	NPC471628
0.7981	Intermediate Similarity	NPC315036
0.7895	Intermediate Similarity	NPC315969
0.7845	Intermediate Similarity	NPC94319
0.7812	Intermediate Similarity	NPC263058
0.7778	Intermediate Similarity	NPC477060
0.7778	Intermediate Similarity	NPC123746
0.7778	Intermediate Similarity	NPC43850
0.7778	Intermediate Similarity	NPC314007
0.7778	Intermediate Similarity	NPC314408
0.7624	Intermediate Similarity	NPC176381
0.7624	Intermediate Similarity	NPC195969
0.75	Intermediate Similarity	NPC313552
0.7429	Intermediate Similarity	NPC330590
0.7426	Intermediate Similarity	NPC214376
0.7404	Intermediate Similarity	NPC315334
0.7345	Intermediate Similarity	NPC121479
0.7345	Intermediate Similarity	NPC57436
0.7143	Intermediate Similarity	NPC70574
0.7041	Intermediate Similarity	NPC98750
0.7009	Intermediate Similarity	NPC241597
0.7	Intermediate Similarity	NPC36927
0.7	Intermediate Similarity	NPC271772
0.697	Remote Similarity	NPC318258
0.6827	Remote Similarity	NPC306838
0.6822	Remote Similarity	NPC328646
0.68	Remote Similarity	NPC83248
0.68	Remote Similarity	NPC100204
0.6765	Remote Similarity	NPC165119
0.6535	Remote Similarity	NPC316807
0.6535	Remote Similarity	NPC150557
0.6476	Remote Similarity	NPC192025
0.6476	Remote Similarity	NPC125253
0.6476	Remote Similarity	NPC253975
0.6421	Remote Similarity	NPC322801
0.6421	Remote Similarity	NPC291650
0.6421	Remote Similarity	NPC129100
0.6408	Remote Similarity	NPC471420
0.6348	Remote Similarity	NPC188453
0.6348	Remote Similarity	NPC42320
0.6296	Remote Similarity	NPC470282
0.6262	Remote Similarity	NPC83839
0.6172	Remote Similarity	NPC139857
0.6083	Remote Similarity	NPC137453
0.6077	Remote Similarity	NPC75839
0.6077	Remote Similarity	NPC68327
0.6071	Remote Similarity	NPC208537
0.6071	Remote Similarity	NPC270005
0.6061	Remote Similarity	NPC223174
0.6061	Remote Similarity	NPC327486
0.6061	Remote Similarity	NPC327753
0.6047	Remote Similarity	NPC20035
0.5962	Remote Similarity	NPC314968
0.5962	Remote Similarity	NPC314772
0.5946	Remote Similarity	NPC292345
0.5882	Remote Similarity	NPC227622
0.5827	Remote Similarity	NPC313813
0.5826	Remote Similarity	NPC470283
0.5816	Remote Similarity	NPC315980
0.5804	Remote Similarity	NPC470284
0.58	Remote Similarity	NPC268922
0.5769	Remote Similarity	NPC305261
0.5714	Remote Similarity	NPC314306
0.57	Remote Similarity	NPC471418
0.5686	Remote Similarity	NPC476695
0.5686	Remote Similarity	NPC476694
0.5686	Remote Similarity	NPC476696
0.567	Remote Similarity	NPC22774
0.567	Remote Similarity	NPC150680
0.567	Remote Similarity	NPC306462
0.567	Remote Similarity	NPC218150
0.567	Remote Similarity	NPC69669
0.567	Remote Similarity	NPC2432
0.5657	Remote Similarity	NPC303798
0.5657	Remote Similarity	NPC286851
0.5656	Remote Similarity	NPC189854
0.5656	Remote Similarity	NPC92874
0.5656	Remote Similarity	NPC62845
0.5656	Remote Similarity	NPC166242
0.5656	Remote Similarity	NPC322449
0.5625	Remote Similarity	NPC259586
0.562	Remote Similarity	NPC251884
0.561	Remote Similarity	NPC10897
0.561	Remote Similarity	NPC325900

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC221148 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	84
0.1-0.2	2303
0.2-0.3	4896
0.3-0.4	1438
0.4-0.5	300
0.5-0.6	76
0.6-0.7	29
0.7-0.8	31
0.8-0.85	1
0.85-0.9	0
0.9-0.95	1
0.95-1	2

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD1449	Approved
1.0	High Similarity	NPD1450	Approved
0.9314	High Similarity	NPD2690	Discontinued
0.8137	Intermediate Similarity	NPD4282	Approved
0.7981	Intermediate Similarity	NPD4835	Approved
0.7981	Intermediate Similarity	NPD4836	Approved
0.7981	Intermediate Similarity	NPD4837	Approved
0.7981	Intermediate Similarity	NPD4838	Approved
0.7857	Intermediate Similarity	NPD3200	Clinical (unspecified phase)
0.7845	Intermediate Similarity	NPD4827	Approved
0.7845	Intermediate Similarity	NPD4828	Approved
0.7845	Intermediate Similarity	NPD4826	Approved
0.7778	Intermediate Similarity	NPD3202	Approved
0.7778	Intermediate Similarity	NPD3203	Approved
0.7778	Intermediate Similarity	NPD3209	Approved
0.7778	Intermediate Similarity	NPD3207	Approved
0.7778	Intermediate Similarity	NPD3208	Approved
0.7778	Intermediate Similarity	NPD3201	Approved
0.7624	Intermediate Similarity	NPD5794	Approved
0.7624	Intermediate Similarity	NPD5795	Approved
0.7624	Intermediate Similarity	NPD5796	Clinical (unspecified phase)
0.7624	Intermediate Similarity	NPD5798	Approved
0.7624	Intermediate Similarity	NPD5797	Approved
0.7615	Intermediate Similarity	NPD5376	Approved
0.7429	Intermediate Similarity	NPD5378	Approved
0.7429	Intermediate Similarity	NPD5377	Approved
0.7429	Intermediate Similarity	NPD5381	Approved
0.7426	Intermediate Similarity	NPD2698	Approved
0.7364	Intermediate Similarity	NPD2700	Approved
0.7345	Intermediate Similarity	NPD4833	Approved
0.7345	Intermediate Similarity	NPD35	Approved
0.7034	Intermediate Similarity	NPD4830	Approved
0.7034	Intermediate Similarity	NPD4832	Approved
0.7034	Intermediate Similarity	NPD4831	Approved
0.7009	Intermediate Similarity	NPD3731	Phase 3
0.6972	Remote Similarity	NPD881	Approved
0.6964	Remote Similarity	NPD8045	Clinical (unspecified phase)
0.6949	Remote Similarity	NPD3204	Clinical (unspecified phase)
0.6916	Remote Similarity	NPD1447	Phase 3
0.6916	Remote Similarity	NPD1446	Phase 3
0.681	Remote Similarity	NPD6941	Approved
0.6727	Remote Similarity	NPD6428	Approved
0.6726	Remote Similarity	NPD7141	Clinical (unspecified phase)
0.6726	Remote Similarity	NPD7139	Approved
0.6726	Remote Similarity	NPD7140	Approved
0.6667	Remote Similarity	NPD8345	Approved
0.6667	Remote Similarity	NPD8346	Approved
0.6667	Remote Similarity	NPD8347	Approved
0.661	Remote Similarity	NPD8087	Discontinued
0.6607	Remote Similarity	NPD2255	Approved
0.656	Remote Similarity	NPD6436	Phase 3
0.6421	Remote Similarity	NPD9031	Approved
0.6421	Remote Similarity	NPD9032	Approved
0.6421	Remote Similarity	NPD9030	Approved
0.6421	Remote Similarity	NPD9033	Approved
0.6356	Remote Similarity	NPD8307	Discontinued
0.6218	Remote Similarity	NPD8140	Approved
0.6182	Remote Similarity	NPD3716	Discontinued
0.6132	Remote Similarity	NPD883	Phase 2
0.6132	Remote Similarity	NPD882	Phase 2
0.6111	Remote Similarity	NPD394	Phase 3
0.6061	Remote Similarity	NPD9445	Approved
0.604	Remote Similarity	NPD67	Phase 2
0.604	Remote Similarity	NPD9034	Approved
0.5966	Remote Similarity	NPD8275	Approved
0.5966	Remote Similarity	NPD8276	Approved
0.5962	Remote Similarity	NPD9434	Approved
0.5962	Remote Similarity	NPD9435	Approved
0.5954	Remote Similarity	NPD577	Phase 3
0.5954	Remote Similarity	NPD591	Approved
0.5946	Remote Similarity	NPD618	Clinical (unspecified phase)
0.5882	Remote Similarity	NPD8086	Approved
0.5882	Remote Similarity	NPD8139	Approved
0.5882	Remote Similarity	NPD8084	Approved
0.5882	Remote Similarity	NPD8138	Approved
0.5882	Remote Similarity	NPD8082	Approved
0.5882	Remote Similarity	NPD8085	Approved
0.5882	Remote Similarity	NPD8083	Approved
0.5868	Remote Similarity	NPD8393	Approved
0.5865	Remote Similarity	NPD372	Clinical (unspecified phase)
0.5789	Remote Similarity	NPD9239	Approved
0.5789	Remote Similarity	NPD9240	Approved
0.5785	Remote Similarity	NPD8081	Approved
0.575	Remote Similarity	NPD8300	Approved
0.575	Remote Similarity	NPD8301	Approved
0.5714	Remote Similarity	NPD6430	Approved
0.5714	Remote Similarity	NPD6429	Approved
0.5714	Remote Similarity	NPD4759	Clinical (unspecified phase)
0.567	Remote Similarity	NPD9026	Phase 2
0.567	Remote Similarity	NPD9028	Phase 2
0.567	Remote Similarity	NPD9027	Phase 3
0.567	Remote Similarity	NPD9029	Phase 3
0.5631	Remote Similarity	NPD6704	Discontinued
0.56	Remote Similarity	NPD8305	Approved
0.56	Remote Similarity	NPD8306	Approved

Structure

CID221148 OpenBabel06191716012D 23 25 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 1 1 1 0 0 0 5 21 1 0 0 0 0 6 14 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 6 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 6 0 0 0 9 18 1 6 0 0 0 10 12 1 0 0 0 0 10 19 1 1 0 0 0 11 12 1 0 0 0 0 11 23 1 1 0 0 0 12 22 1 6 0 0 0 13 14 1 1 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 6 0 0 0 14 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	15541
ChEMBL	CHEMBL1167
ZINC

Physicochemical Properties

Molecular Weight:	332.16
ALogP:	-2.8577
MLogP:	2.01
XLogP:	-1.913
# Rotatable Bonds:	8
Polar Surface Area:	129.51
# H-Bond Aceptor:	9
# H-Bond Donor:	5
# Rings:	3
# Heavy Atoms:	23

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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Similar NPs/Drugs