NPASS drugs

Drug Information

Drug ID:	NPD4267
Drug Name:
Molecular Formula:	C20H34O4
Canonical SMILES:	OC[C@@]1(O)CCC23CC1CC2CCC1[C@]3(C)CC[C@H]([C@@]1(C)CO)O
Standard InCHI:	InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13?,14?,15?,16-,17+,18+,19?,20+/m1/s1
Standard InCHIKey:	NOFOAYPPHIUXJR-NPNXGXLRSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4267

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	2294
0.2-0.3	8752
0.3-0.4	9750
0.4-0.5	3634
0.5-0.6	3541
0.6-0.7	1938
0.7-0.8	629
0.8-0.85	65
0.85-0.9	63
0.9-0.95	30
0.95-1	1

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	1.0	NPC107919
High Similarity	0.9394	NPC470830
High Similarity	0.9394	NPC299948
High Similarity	0.9394	NPC241085
High Similarity	0.9275	NPC243027
High Similarity	0.9275	NPC158208
High Similarity	0.9275	NPC196136
High Similarity	0.9275	NPC317242
High Similarity	0.9265	NPC153719
High Similarity	0.9254	NPC231945
High Similarity	0.9143	NPC163597
High Similarity	0.913	NPC192501
High Similarity	0.913	NPC228994
High Similarity	0.913	NPC10476
High Similarity	0.9118	NPC157777
High Similarity	0.9118	NPC131506
High Similarity	0.9104	NPC66407
High Similarity	0.9091	NPC473230
High Similarity	0.9091	NPC48079
High Similarity	0.9091	NPC475884
High Similarity	0.9091	NPC63190
High Similarity	0.9077	NPC472946
High Similarity	0.9062	NPC114891
High Similarity	0.9014	NPC128951
High Similarity	0.9014	NPC133596
High Similarity	0.9014	NPC105208
High Similarity	0.9014	NPC477227
High Similarity	0.9014	NPC192046
High Similarity	0.9014	NPC185915
High Similarity	0.9014	NPC302578
High Similarity	0.9014	NPC11907
High Similarity	0.8986	NPC472341
High Similarity	0.8986	NPC470610
High Similarity	0.8986	NPC473238
High Similarity	0.8971	NPC192192
High Similarity	0.8955	NPC472741
High Similarity	0.8939	NPC142712
High Similarity	0.8906	NPC71460
High Similarity	0.8906	NPC148174
High Similarity	0.8906	NPC218585
High Similarity	0.8889	NPC67657
High Similarity	0.8889	NPC18857
High Similarity	0.8889	NPC147993
High Similarity	0.8873	NPC470145
High Similarity	0.8857	NPC304499
High Similarity	0.8857	NPC48795
High Similarity	0.8841	NPC157422
High Similarity	0.8841	NPC100586
High Similarity	0.8841	NPC187471
High Similarity	0.8841	NPC470071
High Similarity	0.8841	NPC252182
High Similarity	0.8841	NPC1340
High Similarity	0.8841	NPC127094
High Similarity	0.8841	NPC109457
High Similarity	0.8824	NPC129829
High Similarity	0.8824	NPC99264
High Similarity	0.8824	NPC254037
High Similarity	0.8824	NPC470833
High Similarity	0.8788	NPC473276
High Similarity	0.8788	NPC474380
High Similarity	0.8788	NPC41577
High Similarity	0.8788	NPC243469
High Similarity	0.8788	NPC260116
High Similarity	0.8788	NPC190827
High Similarity	0.8788	NPC475943
High Similarity	0.8767	NPC477282
High Similarity	0.8767	NPC287452
High Similarity	0.8767	NPC81074
High Similarity	0.875	NPC64081
High Similarity	0.875	NPC474574
High Similarity	0.8732	NPC91387
High Similarity	0.8732	NPC270306
High Similarity	0.8732	NPC231680
High Similarity	0.8696	NPC251201
High Similarity	0.8696	NPC63588
High Similarity	0.8696	NPC232925
High Similarity	0.8696	NPC282454
High Similarity	0.8657	NPC44122
High Similarity	0.8636	NPC69149
High Similarity	0.8636	NPC159654
High Similarity	0.8636	NPC167995
High Similarity	0.8636	NPC118937
High Similarity	0.8636	NPC281540
High Similarity	0.8611	NPC477602
High Similarity	0.8611	NPC477601
High Similarity	0.8611	NPC91573
High Similarity	0.8611	NPC473916
High Similarity	0.8592	NPC478130
High Similarity	0.8571	NPC473279
High Similarity	0.8571	NPC127283
High Similarity	0.8571	NPC478103
High Similarity	0.8571	NPC195530
High Similarity	0.8571	NPC8004
High Similarity	0.8551	NPC477820
Intermediate Similarity	0.8438	NPC476735
Intermediate Similarity	0.8421	NPC60018
Intermediate Similarity	0.8421	NPC154043
Intermediate Similarity	0.8421	NPC202688
Intermediate Similarity	0.8421	NPC475388
Intermediate Similarity	0.8406	NPC474756
Intermediate Similarity	0.8406	NPC475893
Intermediate Similarity	0.84	NPC16449
Intermediate Similarity	0.8333	NPC477508
Intermediate Similarity	0.8333	NPC185547
Intermediate Similarity	0.8333	NPC95804
Intermediate Similarity	0.8312	NPC478054
Intermediate Similarity	0.8312	NPC211135
Intermediate Similarity	0.8312	NPC216420
Intermediate Similarity	0.8312	NPC85095
Intermediate Similarity	0.8289	NPC12933
Intermediate Similarity	0.8281	NPC135438
Intermediate Similarity	0.8267	NPC269333
Intermediate Similarity	0.8261	NPC204233
Intermediate Similarity	0.8243	NPC171658
Intermediate Similarity	0.8243	NPC476233
Intermediate Similarity	0.8243	NPC264602
Intermediate Similarity	0.8235	NPC80463
Intermediate Similarity	0.8219	NPC3403
Intermediate Similarity	0.8205	NPC320824
Intermediate Similarity	0.8194	NPC232112
Intermediate Similarity	0.8182	NPC30166
Intermediate Similarity	0.8182	NPC317066
Intermediate Similarity	0.8158	NPC13554
Intermediate Similarity	0.8154	NPC47663
Intermediate Similarity	0.8133	NPC471769
Intermediate Similarity	0.8133	NPC301707
Intermediate Similarity	0.8133	NPC31828
Intermediate Similarity	0.8133	NPC102708
Intermediate Similarity	0.8108	NPC93662
Intermediate Similarity	0.8108	NPC4209
Intermediate Similarity	0.8108	NPC278091
Intermediate Similarity	0.8108	NPC78067
Intermediate Similarity	0.8101	NPC266651
Intermediate Similarity	0.8101	NPC290612
Intermediate Similarity	0.8082	NPC472945
Intermediate Similarity	0.8082	NPC472944
Intermediate Similarity	0.8082	NPC475458
Intermediate Similarity	0.8077	NPC470070
Intermediate Similarity	0.8077	NPC207013
Intermediate Similarity	0.8077	NPC111582
Intermediate Similarity	0.8077	NPC477285
Intermediate Similarity	0.8056	NPC111234
Intermediate Similarity	0.8056	NPC320549
Intermediate Similarity	0.8056	NPC151018
Intermediate Similarity	0.8056	NPC156277
Intermediate Similarity	0.8056	NPC58057
Intermediate Similarity	0.8052	NPC190940
Intermediate Similarity	0.803	NPC95958
Intermediate Similarity	0.8026	NPC220379
Intermediate Similarity	0.8	NPC207010
Intermediate Similarity	0.8	NPC155531
Intermediate Similarity	0.8	NPC236588
Intermediate Similarity	0.8	NPC23884
Intermediate Similarity	0.8	NPC317913
Intermediate Similarity	0.8	NPC215968
Intermediate Similarity	0.8	NPC212453
Intermediate Similarity	0.8	NPC475031
Intermediate Similarity	0.8	NPC475172
Intermediate Similarity	0.8	NPC121981
Intermediate Similarity	0.7975	NPC255882
Intermediate Similarity	0.7973	NPC195155
Intermediate Similarity	0.7973	NPC185536
Intermediate Similarity	0.7973	NPC472952
Intermediate Similarity	0.7973	NPC104387
Intermediate Similarity	0.7973	NPC212879
Intermediate Similarity	0.7973	NPC231256
Intermediate Similarity	0.7973	NPC230704
Intermediate Similarity	0.7973	NPC174964
Intermediate Similarity	0.7973	NPC97534
Intermediate Similarity	0.7973	NPC472950
Intermediate Similarity	0.7973	NPC240235
Intermediate Similarity	0.7973	NPC273366
Intermediate Similarity	0.7973	NPC70982
Intermediate Similarity	0.7973	NPC178383
Intermediate Similarity	0.7973	NPC212733
Intermediate Similarity	0.7973	NPC139765
Intermediate Similarity	0.7973	NPC131584
Intermediate Similarity	0.7971	NPC477603
Intermediate Similarity	0.7949	NPC286719
Intermediate Similarity	0.7949	NPC121121
Intermediate Similarity	0.7949	NPC477286
Intermediate Similarity	0.7949	NPC477599
Intermediate Similarity	0.7945	NPC253805
Intermediate Similarity	0.7941	NPC209686
Intermediate Similarity	0.7941	NPC292419
Intermediate Similarity	0.7941	NPC249078
Intermediate Similarity	0.7941	NPC290791
Intermediate Similarity	0.7941	NPC236099
Intermediate Similarity	0.7922	NPC102253
Intermediate Similarity	0.7922	NPC470609
Intermediate Similarity	0.7922	NPC22403
Intermediate Similarity	0.7922	NPC322313
Intermediate Similarity	0.7922	NPC236237
Intermediate Similarity	0.7917	NPC45296
Intermediate Similarity	0.7901	NPC210658
Intermediate Similarity	0.7901	NPC263802
Intermediate Similarity	0.7901	NPC43912
Intermediate Similarity	0.7901	NPC140446
Intermediate Similarity	0.7901	NPC161928
Intermediate Similarity	0.7901	NPC477600

Drug Structure

NPD4267 OpenBabel08211704332D 28 31 0 0 1 0 0 0 0 0999 V2000 -3.0182 -0.3331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -0.9789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 1.9579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 1.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4684 0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6207 -1.3373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4895 -0.8478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9789 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4684 -0.8478 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6956 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5433 1.4684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5433 0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8478 0.4895 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.9579 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9680 -0.3331 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4638 -0.8249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3659 1.9433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 -0.8477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -0.3331 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -0.7809 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 1.4684 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -1.3748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 6 0 0 0 16 23 1 0 0 0 0 17 1 1 1 0 0 0 18 19 1 6 0 0 0 20 12 1 6 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000238
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	463725
ChEBI
CAS Number

Drug Properties

Molecular Weight	338.25
ALogP	-1.7346
MLogP	3.22
XLogP	3.315
HDA	4
HBD	4
Rotatable Bonds	8
TPSA	80.92
RO5 Violation	0