NPASS drugs

Drug Information

Drug ID:	NPD6812
Drug Name:
Molecular Formula:	C27H31NO
Canonical SMILES:	CN(CC[C@@H]1CCc2c(C1)ccc(c2)OCc1ccc(cc1)c1ccccc1)C
Standard InCHI:	InChI=1S/C27H31NO/c1-28(2)17-16-21-8-13-26-19-27(15-14-25(26)18-21)29-20-22-9-11-24(12-10-22)23-6-4-3-5-7-23/h3-7,9-12,14-15,19,21H,8,13,16-18,20H2,1-2H3/t21-/m0/s1
Standard InCHIKey:	SETMAZMOXYOEJA-NRFANRHFSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6812

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	193
0.1-0.2	1286
0.2-0.3	3090
0.3-0.4	8820
0.4-0.5	3864
0.5-0.6	8005
0.6-0.7	5067
0.7-0.8	552
0.8-0.85	12
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8507	NPC325568
Intermediate Similarity	0.8413	NPC25648
Intermediate Similarity	0.8214	NPC470925
Intermediate Similarity	0.8125	NPC253883
Intermediate Similarity	0.8125	NPC95075
Intermediate Similarity	0.8125	NPC90844
Intermediate Similarity	0.8125	NPC144863
Intermediate Similarity	0.8112	NPC145304
Intermediate Similarity	0.8106	NPC255253
Intermediate Similarity	0.8077	NPC321133
Intermediate Similarity	0.8077	NPC103916
Intermediate Similarity	0.8014	NPC219162
Intermediate Similarity	0.8014	NPC92541
Intermediate Similarity	0.7907	NPC33900
Intermediate Similarity	0.7907	NPC312105
Intermediate Similarity	0.7891	NPC211296
Intermediate Similarity	0.7879	NPC212559
Intermediate Similarity	0.7852	NPC26601
Intermediate Similarity	0.7842	NPC189482
Intermediate Similarity	0.7836	NPC328267
Intermediate Similarity	0.7823	NPC130941
Intermediate Similarity	0.7805	NPC241224
Intermediate Similarity	0.7795	NPC470723
Intermediate Similarity	0.777	NPC474200
Intermediate Similarity	0.7748	NPC123323
Intermediate Similarity	0.7748	NPC76079
Intermediate Similarity	0.773	NPC141023
Intermediate Similarity	0.7724	NPC186033
Intermediate Similarity	0.7697	NPC247639
Intermediate Similarity	0.7697	NPC25084
Intermediate Similarity	0.7692	NPC210086
Intermediate Similarity	0.7692	NPC283169
Intermediate Similarity	0.7687	NPC475839
Intermediate Similarity	0.7669	NPC263835
Intermediate Similarity	0.7667	NPC326316
Intermediate Similarity	0.7667	NPC81733
Intermediate Similarity	0.7643	NPC118419
Intermediate Similarity	0.7639	NPC314682
Intermediate Similarity	0.7632	NPC244112
Intermediate Similarity	0.763	NPC152946
Intermediate Similarity	0.7626	NPC89769
Intermediate Similarity	0.7626	NPC126859
Intermediate Similarity	0.7626	NPC259665
Intermediate Similarity	0.7616	NPC114124
Intermediate Similarity	0.7609	NPC186889
Intermediate Similarity	0.7609	NPC100129
Intermediate Similarity	0.76	NPC276665
Intermediate Similarity	0.76	NPC265473
Intermediate Similarity	0.7597	NPC221864
Intermediate Similarity	0.7591	NPC133407
Intermediate Similarity	0.7591	NPC28476
Intermediate Similarity	0.7589	NPC73656
Intermediate Similarity	0.7586	NPC188163
Intermediate Similarity	0.7586	NPC474915
Intermediate Similarity	0.7586	NPC328750
Intermediate Similarity	0.7586	NPC213206
Intermediate Similarity	0.7571	NPC249425
Intermediate Similarity	0.7564	NPC233650
Intermediate Similarity	0.7554	NPC283079
Intermediate Similarity	0.7552	NPC42793
Intermediate Similarity	0.7552	NPC231884
Intermediate Similarity	0.7552	NPC167944
Intermediate Similarity	0.7548	NPC235143
Intermediate Similarity	0.7548	NPC205255
Intermediate Similarity	0.7548	NPC119649
Intermediate Similarity	0.7548	NPC271388
Intermediate Similarity	0.7548	NPC230956
Intermediate Similarity	0.754	NPC326801
Intermediate Similarity	0.7538	NPC26524
Intermediate Similarity	0.7535	NPC469610
Intermediate Similarity	0.7532	NPC79328
Intermediate Similarity	0.7518	NPC8899
Intermediate Similarity	0.7518	NPC61685
Intermediate Similarity	0.7518	NPC153019
Intermediate Similarity	0.7518	NPC282508
Intermediate Similarity	0.7517	NPC24635
Intermediate Similarity	0.7516	NPC169743
Intermediate Similarity	0.7516	NPC134858
Intermediate Similarity	0.75	NPC79402
Intermediate Similarity	0.75	NPC80759
Intermediate Similarity	0.75	NPC318591
Intermediate Similarity	0.75	NPC231163
Intermediate Similarity	0.75	NPC60186
Intermediate Similarity	0.75	NPC30462
Intermediate Similarity	0.75	NPC300166
Intermediate Similarity	0.7484	NPC7393
Intermediate Similarity	0.7483	NPC476567
Intermediate Similarity	0.7483	NPC136860
Intermediate Similarity	0.7483	NPC128019
Intermediate Similarity	0.7483	NPC11147
Intermediate Similarity	0.7482	NPC172403
Intermediate Similarity	0.7481	NPC129176
Intermediate Similarity	0.7468	NPC180756
Intermediate Similarity	0.7468	NPC186063
Intermediate Similarity	0.7468	NPC323443
Intermediate Similarity	0.7467	NPC7467
Intermediate Similarity	0.7465	NPC469611
Intermediate Similarity	0.7464	NPC228771
Intermediate Similarity	0.7464	NPC76119
Intermediate Similarity	0.7464	NPC266705
Intermediate Similarity	0.7464	NPC17348
Intermediate Similarity	0.7464	NPC4286
Intermediate Similarity	0.7464	NPC29008
Intermediate Similarity	0.7452	NPC475393
Intermediate Similarity	0.745	NPC473934
Intermediate Similarity	0.7447	NPC473048
Intermediate Similarity	0.7447	NPC196193
Intermediate Similarity	0.7445	NPC217277
Intermediate Similarity	0.744	NPC12870
Intermediate Similarity	0.744	NPC24327
Intermediate Similarity	0.7434	NPC52475
Intermediate Similarity	0.7432	NPC247298
Intermediate Similarity	0.7431	NPC37410
Intermediate Similarity	0.7431	NPC15109
Intermediate Similarity	0.7431	NPC11727
Intermediate Similarity	0.7429	NPC223912
Intermediate Similarity	0.7429	NPC277458
Intermediate Similarity	0.7429	NPC307050
Intermediate Similarity	0.7429	NPC215300
Intermediate Similarity	0.7429	NPC47288
Intermediate Similarity	0.7429	NPC124802
Intermediate Similarity	0.7424	NPC47194
Intermediate Similarity	0.7421	NPC150879
Intermediate Similarity	0.7421	NPC210140
Intermediate Similarity	0.7419	NPC476572
Intermediate Similarity	0.7413	NPC211352
Intermediate Similarity	0.741	NPC17837
Intermediate Similarity	0.741	NPC304630
Intermediate Similarity	0.741	NPC170485
Intermediate Similarity	0.7405	NPC715
Intermediate Similarity	0.7405	NPC165106
Intermediate Similarity	0.7403	NPC99659
Intermediate Similarity	0.7403	NPC325871
Intermediate Similarity	0.74	NPC16107
Intermediate Similarity	0.74	NPC476144
Intermediate Similarity	0.74	NPC106295
Intermediate Similarity	0.74	NPC51957
Intermediate Similarity	0.74	NPC210437
Intermediate Similarity	0.7394	NPC471983
Intermediate Similarity	0.7394	NPC149337
Intermediate Similarity	0.7391	NPC75432
Intermediate Similarity	0.7391	NPC248557
Intermediate Similarity	0.7386	NPC18614
Intermediate Similarity	0.7383	NPC185838
Intermediate Similarity	0.7379	NPC472647
Intermediate Similarity	0.7379	NPC206525
Intermediate Similarity	0.7379	NPC141717
Intermediate Similarity	0.7379	NPC472649
Intermediate Similarity	0.7379	NPC191462
Intermediate Similarity	0.7379	NPC193528
Intermediate Similarity	0.7379	NPC170328
Intermediate Similarity	0.7379	NPC472648
Intermediate Similarity	0.7379	NPC133463
Intermediate Similarity	0.7376	NPC96719
Intermediate Similarity	0.7376	NPC471518
Intermediate Similarity	0.7376	NPC160193
Intermediate Similarity	0.7376	NPC222108
Intermediate Similarity	0.7376	NPC471519
Intermediate Similarity	0.7372	NPC471315
Intermediate Similarity	0.7372	NPC188997
Intermediate Similarity	0.7372	NPC471314
Intermediate Similarity	0.7372	NPC477080
Intermediate Similarity	0.7368	NPC9341
Intermediate Similarity	0.7368	NPC81067
Intermediate Similarity	0.7361	NPC71372
Intermediate Similarity	0.7361	NPC473107
Intermediate Similarity	0.7358	NPC42549
Intermediate Similarity	0.7358	NPC268503
Intermediate Similarity	0.7358	NPC317272
Intermediate Similarity	0.7358	NPC256012
Intermediate Similarity	0.7358	NPC195392
Intermediate Similarity	0.7358	NPC240841
Intermediate Similarity	0.7358	NPC250846
Intermediate Similarity	0.7357	NPC53781
Intermediate Similarity	0.7357	NPC428300
Intermediate Similarity	0.7357	NPC8305
Intermediate Similarity	0.7357	NPC268763
Intermediate Similarity	0.7357	NPC66177
Intermediate Similarity	0.7357	NPC177167
Intermediate Similarity	0.7355	NPC170503
Intermediate Similarity	0.7355	NPC126519
Intermediate Similarity	0.7355	NPC203784
Intermediate Similarity	0.7355	NPC29647
Intermediate Similarity	0.7343	NPC27578
Intermediate Similarity	0.7343	NPC289624
Intermediate Similarity	0.7338	NPC9067
Intermediate Similarity	0.7333	NPC43275
Intermediate Similarity	0.7333	NPC245974
Intermediate Similarity	0.7333	NPC256369
Intermediate Similarity	0.7329	NPC472646
Intermediate Similarity	0.7329	NPC71465
Intermediate Similarity	0.7325	NPC306902
Intermediate Similarity	0.7325	NPC166014
Intermediate Similarity	0.7325	NPC160298
Intermediate Similarity	0.7325	NPC232924
Intermediate Similarity	0.7325	NPC477559
Intermediate Similarity	0.7325	NPC27410
Intermediate Similarity	0.7325	NPC266753
Intermediate Similarity	0.7324	NPC254000
Intermediate Similarity	0.7319	NPC261992

Drug Structure

NPD6812 OpenBabel08211710072D 29 32 0 0 1 0 0 0 0 0999 V2000 -4.3301 2.5000 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 7.7942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -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 4.3301 -1.5000 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 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 0.8660 -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 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -3.5000 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 -0.8660 -0.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 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 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 24 2 0 0 0 0 12 24 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 27 2 0 0 0 0 16 17 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 16 1 6 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018040
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10112962
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.24
ALogP	0.132
MLogP	4.21
XLogP	10.019
HDA	1
HBD	0
Rotatable Bonds	9
TPSA	12.47
RO5 Violation	1