NPASS Natural Product

Natural Product: NPC95614

Natural Product ID:	NPC95614
Common Name:	(8S,8's)-Dihydroguaiaretic Acid
IUPAC Name:	4-[(2S,3S)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Synonyms:
Molecular Formula:	C20H26O4
Standard InCHIKey:	ADFOLUXMYYCTRR-KBPBESRZSA-N
Standard InCHI:	InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m0/s1
Canonical SMILES:	COc1cc(ccc1O)C[C@@H]([C@H](Cc1ccc(c(c1)OC)O)C)C
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20323	Saururus chinensis	Species	Saururaceae	Eukaryota				TM-MC*

Biological Activity

Activity Type	# Activity
IC50	3
LD50	1
MIC	4
Others	8

Activity Type	# Activity
Cell Line	1
Organism	9
Others	6

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT4107	Organism	Culex pipiens	Culex pipiens	LD50	=	4.03	nM	27210431
NPT962	Organism	Alternaria alternata	Alternaria alternata	Activity	=	38	%	27210431
NPT2600	Organism	Fusarium solani	Fusarium solani	Activity	=	34.5	%	27210431
NPT2	Others	Unspecified		Activity	=	49.9	%	27210431
NPT2637	Organism	Colletotrichum lagenarium	Colletotrichum lagenarium	Activity	=	20.1	%	27210431
NPT79	Organism	Bacillus subtilis	Bacillus subtilis	MIC	=	1560000	nM	27210431
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	3130000	nM	27210431
NPT2	Others	Unspecified		MIC	=	390000	nM	27210431
NPT1190	Organism	Salmonella enterica	Salmonella enterica	MIC	=	3130000	nM	27210431
NPT165	Cell Line	HeLa	Homo sapiens	IC50	=	24000	nM	27210431
NPT2	Others	Unspecified		IC50	=	32000	nM	27210431
NPT596	Organism	Lolium multiflorum	Lolium multiflorum	GI	=	51.9	%	27210431
NPT596	Organism	Lolium multiflorum	Lolium multiflorum	GI	=	17.8	%	27210431
NPT2	Others	Unspecified		IC50	=	18000	nM	27210431
NPT2	Others	Unspecified		Ratio IC50	=	1.3		27210431

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 NPC95614 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	218
0.1-0.2	1107
0.2-0.3	2249
0.3-0.4	7878
0.4-0.5	5674
0.5-0.6	2900
0.6-0.7	6420
0.7-0.8	3335
0.8-0.85	622
0.85-0.9	342
0.9-0.95	127
0.95-1	17

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC56214
1.0	High Similarity	NPC165133
1.0	High Similarity	NPC242885
1.0	High Similarity	NPC227217
1.0	High Similarity	NPC232316
1.0	High Similarity	NPC117780
0.9911	High Similarity	NPC310338
0.9911	High Similarity	NPC281298
0.9825	High Similarity	NPC38996
0.9825	High Similarity	NPC160380
0.9821	High Similarity	NPC470626
0.9739	High Similarity	NPC85488
0.9732	High Similarity	NPC293619
0.9655	High Similarity	NPC280704
0.9655	High Similarity	NPC317769
0.9655	High Similarity	NPC31344
0.9565	High Similarity	NPC207613
0.9492	High Similarity	NPC266705
0.9492	High Similarity	NPC9067
0.9492	High Similarity	NPC29008
0.9492	High Similarity	NPC228771
0.9492	High Similarity	NPC148627
0.9483	High Similarity	NPC54872
0.9483	High Similarity	NPC470212
0.9483	High Similarity	NPC184651
0.9483	High Similarity	NPC262156
0.9483	High Similarity	NPC473853
0.9483	High Similarity	NPC113865
0.9483	High Similarity	NPC343720
0.9483	High Similarity	NPC324571
0.9483	High Similarity	NPC312675
0.9474	High Similarity	NPC474040
0.9412	High Similarity	NPC274356
0.9375	High Similarity	NPC165106
0.9333	High Similarity	NPC127587
0.9333	High Similarity	NPC165045
0.9333	High Similarity	NPC5428
0.9333	High Similarity	NPC118533
0.9322	High Similarity	NPC471693
0.9256	High Similarity	NPC129570
0.9256	High Similarity	NPC45774
0.9256	High Similarity	NPC277458
0.9256	High Similarity	NPC21867
0.9256	High Similarity	NPC184733
0.9256	High Similarity	NPC11258
0.9256	High Similarity	NPC282703
0.9256	High Similarity	NPC128208
0.9256	High Similarity	NPC307050
0.925	High Similarity	NPC76451
0.9237	High Similarity	NPC30462
0.9224	High Similarity	NPC311595
0.9224	High Similarity	NPC24474
0.9217	High Similarity	NPC164386
0.9217	High Similarity	NPC86947
0.9211	High Similarity	NPC473264
0.9211	High Similarity	NPC47194
0.9211	High Similarity	NPC475815
0.9196	High Similarity	NPC257124
0.9196	High Similarity	NPC173746
0.9196	High Similarity	NPC156840
0.9196	High Similarity	NPC8547
0.918	High Similarity	NPC475875
0.9174	High Similarity	NPC21563
0.9174	High Similarity	NPC106511
0.9167	High Similarity	NPC193544
0.9167	High Similarity	NPC221077
0.9167	High Similarity	NPC17943
0.9167	High Similarity	NPC53305
0.9167	High Similarity	NPC208950
0.9167	High Similarity	NPC475169
0.9167	High Similarity	NPC116907
0.9167	High Similarity	NPC233410
0.9167	High Similarity	NPC203133
0.9167	High Similarity	NPC298757
0.9167	High Similarity	NPC257589
0.9167	High Similarity	NPC251855
0.9167	High Similarity	NPC117214
0.9167	High Similarity	NPC57490
0.9167	High Similarity	NPC472093
0.916	High Similarity	NPC197757
0.916	High Similarity	NPC228922
0.916	High Similarity	NPC249788
0.9153	High Similarity	NPC127389
0.9153	High Similarity	NPC290451
0.9138	High Similarity	NPC474214
0.913	High Similarity	NPC9341
0.913	High Similarity	NPC81067
0.9106	High Similarity	NPC187998
0.9106	High Similarity	NPC173308
0.9106	High Similarity	NPC77040
0.9106	High Similarity	NPC42300
0.9106	High Similarity	NPC174495
0.9106	High Similarity	NPC153739
0.9106	High Similarity	NPC92164
0.9106	High Similarity	NPC145305
0.9106	High Similarity	NPC257582
0.9106	High Similarity	NPC275950
0.9106	High Similarity	NPC242807
0.9106	High Similarity	NPC64201
0.9106	High Similarity	NPC181079
0.9106	High Similarity	NPC241522
0.9091	High Similarity	NPC17837
0.9091	High Similarity	NPC92207
0.9091	High Similarity	NPC304630
0.9091	High Similarity	NPC127937
0.9076	High Similarity	NPC41562
0.9068	High Similarity	NPC269843
0.9068	High Similarity	NPC14007
0.9068	High Similarity	NPC109083
0.9068	High Similarity	NPC189844
0.9068	High Similarity	NPC224814
0.9068	High Similarity	NPC60962
0.906	High Similarity	NPC474320
0.9032	High Similarity	NPC474017
0.9032	High Similarity	NPC277804
0.9032	High Similarity	NPC232275
0.9032	High Similarity	NPC40432
0.9032	High Similarity	NPC27843
0.9032	High Similarity	NPC115207
0.9032	High Similarity	NPC158079
0.9032	High Similarity	NPC476345
0.9032	High Similarity	NPC161557
0.9032	High Similarity	NPC228346
0.9032	High Similarity	NPC7171
0.9018	High Similarity	NPC246358
0.9018	High Similarity	NPC36108
0.9018	High Similarity	NPC7097
0.9018	High Similarity	NPC228343
0.9018	High Similarity	NPC254833
0.9018	High Similarity	NPC233731
0.9016	High Similarity	NPC159968
0.9016	High Similarity	NPC324112
0.9016	High Similarity	NPC169474
0.9016	High Similarity	NPC236791
0.9016	High Similarity	NPC74817
0.9016	High Similarity	NPC82679
0.9016	High Similarity	NPC124452
0.9016	High Similarity	NPC293054
0.9016	High Similarity	NPC246620
0.9016	High Similarity	NPC282000
0.9008	High Similarity	NPC194519
0.9	High Similarity	NPC233526
0.9	High Similarity	NPC282496
0.9	High Similarity	NPC136319
0.8992	High Similarity	NPC476343
0.896	High Similarity	NPC106739
0.896	High Similarity	NPC227002
0.896	High Similarity	NPC181049
0.896	High Similarity	NPC471505
0.896	High Similarity	NPC207400
0.896	High Similarity	NPC6451
0.8952	High Similarity	NPC143483
0.8952	High Similarity	NPC126836
0.8943	High Similarity	NPC226661
0.8943	High Similarity	NPC470213
0.8943	High Similarity	NPC252307
0.8943	High Similarity	NPC474178
0.8943	High Similarity	NPC206615
0.8943	High Similarity	NPC98631
0.8943	High Similarity	NPC186843
0.8943	High Similarity	NPC472968
0.8943	High Similarity	NPC245826
0.8943	High Similarity	NPC470084
0.8943	High Similarity	NPC154866
0.8934	High Similarity	NPC191037
0.8934	High Similarity	NPC18924
0.8934	High Similarity	NPC120225
0.8934	High Similarity	NPC178284
0.8934	High Similarity	NPC90128
0.8934	High Similarity	NPC44748
0.8934	High Similarity	NPC303680
0.8934	High Similarity	NPC213552
0.8934	High Similarity	NPC58607
0.8934	High Similarity	NPC78974
0.8934	High Similarity	NPC223136
0.8934	High Similarity	NPC28730
0.8934	High Similarity	NPC214406
0.8934	High Similarity	NPC84076
0.8934	High Similarity	NPC103823
0.8929	High Similarity	NPC75440
0.8929	High Similarity	NPC201959
0.8926	High Similarity	NPC206487
0.8926	High Similarity	NPC48990
0.8926	High Similarity	NPC293701
0.8926	High Similarity	NPC5796
0.8926	High Similarity	NPC114901
0.8917	High Similarity	NPC473411
0.8917	High Similarity	NPC262253
0.8917	High Similarity	NPC71579
0.8889	High Similarity	NPC169973
0.8889	High Similarity	NPC158331
0.888	High Similarity	NPC474356
0.888	High Similarity	NPC12275
0.888	High Similarity	NPC45715
0.8871	High Similarity	NPC304622
0.8871	High Similarity	NPC170844
0.8871	High Similarity	NPC476968
0.8871	High Similarity	NPC212015
0.8862	High Similarity	NPC118787
0.8862	High Similarity	NPC163332

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC95614 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	235
0.1-0.2	931
0.2-0.3	1219
0.3-0.4	2562
0.4-0.5	2077
0.5-0.6	1084
0.6-0.7	795
0.7-0.8	235
0.8-0.85	15
0.85-0.9	4
0.9-0.95	4
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.9375	High Similarity	NPD5283	Phase 1
0.9196	High Similarity	NPD228	Approved
0.9018	High Similarity	NPD3022	Approved
0.9018	High Similarity	NPD3021	Approved
0.8871	High Similarity	NPD3027	Phase 3
0.8843	High Similarity	NPD4379	Clinical (unspecified phase)
0.8516	High Similarity	NPD3620	Phase 2
0.8516	High Similarity	NPD3619	Clinical (unspecified phase)
0.8387	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.8264	Intermediate Similarity	NPD5536	Phase 2
0.8231	Intermediate Similarity	NPD4060	Phase 1
0.8214	Intermediate Similarity	NPD3020	Approved
0.8203	Intermediate Similarity	NPD1529	Clinical (unspecified phase)
0.8125	Intermediate Similarity	NPD1530	Clinical (unspecified phase)
0.812	Intermediate Similarity	NPD2684	Approved
0.8099	Intermediate Similarity	NPD7157	Approved
0.8092	Intermediate Similarity	NPD1612	Clinical (unspecified phase)
0.8092	Intermediate Similarity	NPD1613	Approved
0.8077	Intermediate Similarity	NPD5109	Approved
0.8077	Intermediate Similarity	NPD5110	Phase 2
0.8077	Intermediate Similarity	NPD5111	Phase 2
0.8015	Intermediate Similarity	NPD2674	Phase 3
0.8	Intermediate Similarity	NPD7843	Approved
0.7984	Intermediate Similarity	NPD1357	Approved
0.7955	Intermediate Similarity	NPD1558	Phase 1
0.7953	Intermediate Similarity	NPD2983	Phase 2
0.7953	Intermediate Similarity	NPD2982	Phase 2
0.7946	Intermediate Similarity	NPD2860	Approved
0.7946	Intermediate Similarity	NPD2859	Approved
0.7939	Intermediate Similarity	NPD3144	Approved
0.7939	Intermediate Similarity	NPD3145	Approved
0.7874	Intermediate Similarity	NPD2981	Phase 2
0.7863	Intermediate Similarity	NPD7095	Approved
0.7857	Intermediate Similarity	NPD9296	Approved
0.7857	Intermediate Similarity	NPD2933	Approved
0.7857	Intermediate Similarity	NPD2934	Approved
0.7846	Intermediate Similarity	NPD2861	Phase 2
0.7846	Intermediate Similarity	NPD3018	Phase 2
0.7805	Intermediate Similarity	NPD6671	Approved
0.7795	Intermediate Similarity	NPD3705	Approved
0.7786	Intermediate Similarity	NPD4908	Phase 1
0.7778	Intermediate Similarity	NPD2667	Approved
0.7778	Intermediate Similarity	NPD2668	Approved
0.7778	Intermediate Similarity	NPD6895	Approved
0.7778	Intermediate Similarity	NPD6896	Approved
0.7769	Intermediate Similarity	NPD6584	Phase 3
0.7754	Intermediate Similarity	NPD3060	Approved
0.775	Intermediate Similarity	NPD5451	Approved
0.7734	Intermediate Similarity	NPD2233	Approved
0.7734	Intermediate Similarity	NPD2232	Approved
0.7734	Intermediate Similarity	NPD2230	Approved
0.771	Intermediate Similarity	NPD9494	Approved
0.7698	Intermediate Similarity	NPD6331	Phase 2
0.7698	Intermediate Similarity	NPD4110	Phase 3
0.7698	Intermediate Similarity	NPD4109	Clinical (unspecified phase)
0.7669	Intermediate Similarity	NPD4907	Clinical (unspecified phase)
0.7656	Intermediate Similarity	NPD1610	Phase 2
0.7652	Intermediate Similarity	NPD5752	Clinical (unspecified phase)
0.7647	Intermediate Similarity	NPD968	Approved
0.7638	Intermediate Similarity	NPD6516	Phase 2
0.7638	Intermediate Similarity	NPD5846	Approved
0.7638	Intermediate Similarity	NPD4626	Approved
0.7634	Intermediate Similarity	NPD4624	Approved
0.763	Intermediate Similarity	NPD6355	Discontinued
0.763	Intermediate Similarity	NPD3657	Discovery
0.7615	Intermediate Similarity	NPD1283	Approved
0.7615	Intermediate Similarity	NPD2922	Phase 1
0.7591	Intermediate Similarity	NPD6028	Clinical (unspecified phase)
0.7591	Intermediate Similarity	NPD6029	Clinical (unspecified phase)
0.7578	Intermediate Similarity	NPD3847	Discontinued
0.7561	Intermediate Similarity	NPD5535	Approved
0.7559	Intermediate Similarity	NPD1651	Approved
0.7544	Intermediate Similarity	NPD1432	Clinical (unspecified phase)
0.7538	Intermediate Similarity	NPD6582	Phase 2
0.7538	Intermediate Similarity	NPD1669	Approved
0.7538	Intermediate Similarity	NPD6583	Phase 3
0.7537	Intermediate Similarity	NPD5718	Phase 2
0.7536	Intermediate Similarity	NPD2161	Phase 2
0.7535	Intermediate Similarity	NPD6143	Clinical (unspecified phase)
0.7518	Intermediate Similarity	NPD5241	Discontinued
0.75	Intermediate Similarity	NPD5177	Phase 3
0.75	Intermediate Similarity	NPD4162	Approved
0.75	Intermediate Similarity	NPD5735	Approved
0.7438	Intermediate Similarity	NPD290	Approved
0.7429	Intermediate Similarity	NPD4664	Clinical (unspecified phase)
0.7426	Intermediate Similarity	NPD5837	Clinical (unspecified phase)
0.7414	Intermediate Similarity	NPD288	Approved
0.7407	Intermediate Similarity	NPD6798	Discontinued
0.7405	Intermediate Similarity	NPD5327	Phase 3
0.7405	Intermediate Similarity	NPD4749	Approved
0.7385	Intermediate Similarity	NPD1281	Approved
0.7385	Intermediate Similarity	NPD3092	Approved
0.7381	Intermediate Similarity	NPD709	Approved
0.7376	Intermediate Similarity	NPD4236	Phase 3
0.7376	Intermediate Similarity	NPD6674	Discontinued
0.7376	Intermediate Similarity	NPD4237	Approved
0.7365	Intermediate Similarity	NPD1934	Approved
0.7361	Intermediate Similarity	NPD1754	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD2029	Clinical (unspecified phase)
0.7357	Intermediate Similarity	NPD7266	Discontinued
0.7353	Intermediate Similarity	NPD1726	Clinical (unspecified phase)
0.7351	Intermediate Similarity	NPD6234	Discontinued
0.7348	Intermediate Similarity	NPD8651	Approved
0.7344	Intermediate Similarity	NPD3091	Approved
0.7344	Intermediate Similarity	NPD1548	Phase 1
0.7343	Intermediate Similarity	NPD7124	Phase 2
0.7333	Intermediate Similarity	NPD4625	Phase 3
0.7328	Intermediate Similarity	NPD1608	Approved
0.7328	Intermediate Similarity	NPD844	Approved
0.7328	Intermediate Similarity	NPD2235	Phase 2
0.7328	Intermediate Similarity	NPD2231	Phase 2
0.7324	Intermediate Similarity	NPD8166	Discontinued
0.7324	Intermediate Similarity	NPD6658	Clinical (unspecified phase)
0.7319	Intermediate Similarity	NPD4097	Suspended
0.7315	Intermediate Similarity	NPD2978	Approved
0.7315	Intermediate Similarity	NPD2977	Approved
0.7315	Intermediate Similarity	NPD2801	Approved
0.7311	Intermediate Similarity	NPD291	Approved
0.731	Intermediate Similarity	NPD5261	Clinical (unspecified phase)
0.7305	Intermediate Similarity	NPD2808	Discontinued
0.7299	Intermediate Similarity	NPD2238	Phase 2
0.7299	Intermediate Similarity	NPD4140	Approved
0.7295	Intermediate Similarity	NPD1358	Approved
0.7293	Intermediate Similarity	NPD3055	Approved
0.7293	Intermediate Similarity	NPD3053	Approved
0.7293	Intermediate Similarity	NPD3094	Phase 2
0.7287	Intermediate Similarity	NPD5585	Approved
0.7287	Intermediate Similarity	NPD5691	Approved
0.7286	Intermediate Similarity	NPD2935	Discontinued
0.728	Intermediate Similarity	NPD9379	Approved
0.728	Intermediate Similarity	NPD7635	Approved
0.728	Intermediate Similarity	NPD821	Approved
0.728	Intermediate Similarity	NPD9377	Approved
0.7279	Intermediate Similarity	NPD2028	Clinical (unspecified phase)
0.7273	Intermediate Similarity	NPD5307	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD4536	Approved
0.7266	Intermediate Similarity	NPD4537	Clinical (unspecified phase)
0.7266	Intermediate Similarity	NPD4538	Approved
0.7254	Intermediate Similarity	NPD5698	Clinical (unspecified phase)
0.7248	Intermediate Similarity	NPD37	Approved
0.7244	Intermediate Similarity	NPD6387	Discontinued
0.7241	Intermediate Similarity	NPD4123	Phase 3
0.7239	Intermediate Similarity	NPD6917	Clinical (unspecified phase)
0.7234	Intermediate Similarity	NPD1375	Discontinued
0.7234	Intermediate Similarity	NPD3540	Phase 1
0.7234	Intermediate Similarity	NPD5762	Approved
0.7234	Intermediate Similarity	NPD5763	Approved
0.723	Intermediate Similarity	NPD7028	Phase 2
0.7227	Intermediate Similarity	NPD1242	Phase 1
0.7227	Intermediate Similarity	NPD289	Clinical (unspecified phase)
0.7226	Intermediate Similarity	NPD4062	Phase 3
0.7226	Intermediate Similarity	NPD6233	Phase 2
0.7222	Intermediate Similarity	NPD2234	Approved
0.7222	Intermediate Similarity	NPD2228	Approved
0.7222	Intermediate Similarity	NPD2229	Approved
0.7219	Intermediate Similarity	NPD3882	Suspended
0.7218	Intermediate Similarity	NPD5310	Approved
0.7218	Intermediate Similarity	NPD5311	Approved
0.7214	Intermediate Similarity	NPD4108	Discontinued
0.7213	Intermediate Similarity	NPD3134	Approved
0.7206	Intermediate Similarity	NPD2669	Clinical (unspecified phase)
0.7203	Intermediate Similarity	NPD4628	Phase 3
0.72	Intermediate Similarity	NPD2393	Clinical (unspecified phase)
0.7194	Intermediate Similarity	NPD6653	Approved
0.7194	Intermediate Similarity	NPD6353	Approved
0.7194	Intermediate Similarity	NPD4579	Clinical (unspecified phase)
0.7192	Intermediate Similarity	NPD52	Approved
0.7192	Intermediate Similarity	NPD7526	Approved
0.7192	Intermediate Similarity	NPD7527	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD3596	Phase 2
0.7183	Intermediate Similarity	NPD7037	Approved
0.7177	Intermediate Similarity	NPD4750	Phase 3
0.7177	Intermediate Similarity	NPD1792	Phase 2
0.7176	Intermediate Similarity	NPD3496	Discontinued
0.7174	Intermediate Similarity	NPD2979	Phase 3
0.7172	Intermediate Similarity	NPD7041	Phase 2
0.7172	Intermediate Similarity	NPD4357	Discontinued
0.7172	Intermediate Similarity	NPD7040	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7832	Clinical (unspecified phase)
0.7171	Intermediate Similarity	NPD7833	Phase 2
0.7171	Intermediate Similarity	NPD7831	Phase 2
0.7164	Intermediate Similarity	NPD2797	Approved
0.7164	Intermediate Similarity	NPD987	Approved
0.7163	Intermediate Similarity	NPD2438	Suspended
0.7163	Intermediate Similarity	NPD3539	Phase 1
0.7162	Intermediate Similarity	NPD4005	Discontinued
0.7155	Intermediate Similarity	NPD845	Approved
0.7154	Intermediate Similarity	NPD4093	Discontinued
0.7153	Intermediate Similarity	NPD5084	Clinical (unspecified phase)
0.7153	Intermediate Similarity	NPD6410	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6111	Discontinued
0.7143	Intermediate Similarity	NPD3676	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD3685	Discontinued
0.7143	Intermediate Similarity	NPD1138	Approved
0.7123	Intermediate Similarity	NPD4584	Approved
0.7121	Intermediate Similarity	NPD1535	Discovery
0.712	Intermediate Similarity	NPD9280	Clinical (unspecified phase)
0.7105	Intermediate Similarity	NPD4965	Approved
0.7105	Intermediate Similarity	NPD4966	Approved
0.7105	Intermediate Similarity	NPD4967	Phase 2

Structure

CID95614 OpenBabel06191715432D 24 25 0 0 1 0 0 0 0 0999 V2000 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -2.5000 0.0000 C 0 0 0 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 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 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 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 2 0 0 0 0 5 15 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 1 1 6 0 0 0 13 14 1 0 0 0 0 14 2 1 6 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	12898412
ChEMBL	CHEMBL3810128
ZINC

Physicochemical Properties

Molecular Weight:	330.18
ALogP:	-0.115
MLogP:	3.22
XLogP:	5.238
# Rotatable Bonds:	13
Polar Surface Area:	58.92
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	24

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs