NPASS drugs

Drug Information

Drug ID:	NPD6938
Drug Name:
Molecular Formula:	C27H45NO
Canonical SMILES:	O/N=C1/CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCCC(C)C)C)C)C
Standard InCHI:	InChI=1S/C27H45NO/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28-29)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25,29H,6-16H2,1-5H3/b28-21-/t19-,22+,23-,24+,25+,26+,27-/m1/s1
Standard InCHIKey:	QNTASHOAVRSLMD-FCARAQADSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6938

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	93
0.1-0.2	1419
0.2-0.3	15078
0.3-0.4	7981
0.4-0.5	4668
0.5-0.6	1381
0.6-0.7	259
0.7-0.8	11
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7313	NPC123194
Intermediate Similarity	0.7246	NPC469769
Intermediate Similarity	0.7237	NPC21773
Intermediate Similarity	0.7101	NPC475696
Intermediate Similarity	0.7101	NPC474415
Intermediate Similarity	0.7101	NPC474528
Intermediate Similarity	0.7083	NPC474086
Intermediate Similarity	0.7059	NPC166458
Intermediate Similarity	0.7051	NPC476904
Intermediate Similarity	0.7013	NPC265789
Intermediate Similarity	0.7011	NPC249312
Remote Similarity	0.6988	NPC283277
Remote Similarity	0.6941	NPC152684
Remote Similarity	0.6933	NPC176107
Remote Similarity	0.6923	NPC17518
Remote Similarity	0.6923	NPC22765
Remote Similarity	0.6901	NPC474420
Remote Similarity	0.6901	NPC475716
Remote Similarity	0.6901	NPC474455
Remote Similarity	0.6901	NPC474454
Remote Similarity	0.6889	NPC243985
Remote Similarity	0.6889	NPC280710
Remote Similarity	0.6883	NPC475728
Remote Similarity	0.6875	NPC7214
Remote Similarity	0.6857	NPC474457
Remote Similarity	0.6842	NPC20610
Remote Similarity	0.6812	NPC469770
Remote Similarity	0.68	NPC92327
Remote Similarity	0.6765	NPC127944
Remote Similarity	0.6753	NPC182815
Remote Similarity	0.6753	NPC138409
Remote Similarity	0.6744	NPC24733
Remote Similarity	0.6742	NPC474964
Remote Similarity	0.6742	NPC477288
Remote Similarity	0.6667	NPC35734
Remote Similarity	0.6667	NPC282593
Remote Similarity	0.6667	NPC240650
Remote Similarity	0.6667	NPC476308
Remote Similarity	0.6667	NPC159577
Remote Similarity	0.6667	NPC476064
Remote Similarity	0.6623	NPC160209
Remote Similarity	0.6596	NPC140685
Remote Similarity	0.6588	NPC215474
Remote Similarity	0.6582	NPC470078
Remote Similarity	0.6582	NPC115023
Remote Similarity	0.6575	NPC311809
Remote Similarity	0.6571	NPC470893
Remote Similarity	0.6567	NPC200129
Remote Similarity	0.6548	NPC12035
Remote Similarity	0.6543	NPC136188
Remote Similarity	0.6543	NPC134847
Remote Similarity	0.6543	NPC162742
Remote Similarity	0.6543	NPC141071
Remote Similarity	0.6543	NPC22105
Remote Similarity	0.6543	NPC285893
Remote Similarity	0.6543	NPC28657
Remote Similarity	0.6543	NPC304309
Remote Similarity	0.6543	NPC257347
Remote Similarity	0.6543	NPC125828
Remote Similarity	0.6543	NPC288035
Remote Similarity	0.6543	NPC230301
Remote Similarity	0.6543	NPC471723
Remote Similarity	0.6538	NPC184919
Remote Similarity	0.6515	NPC124851
Remote Similarity	0.6512	NPC21667
Remote Similarity	0.65	NPC251705
Remote Similarity	0.65	NPC303613
Remote Similarity	0.65	NPC474228
Remote Similarity	0.6495	NPC474583
Remote Similarity	0.6489	NPC167419
Remote Similarity	0.6471	NPC329782
Remote Similarity	0.6471	NPC118329
Remote Similarity	0.6471	NPC152039
Remote Similarity	0.6471	NPC257962
Remote Similarity	0.6463	NPC240604
Remote Similarity	0.6463	NPC244488
Remote Similarity	0.6463	NPC189883
Remote Similarity	0.6463	NPC113733
Remote Similarity	0.6463	NPC129165
Remote Similarity	0.6463	NPC247325
Remote Similarity	0.6463	NPC300324
Remote Similarity	0.6463	NPC107059
Remote Similarity	0.6463	NPC134330
Remote Similarity	0.6463	NPC321016
Remote Similarity	0.6463	NPC321381
Remote Similarity	0.6462	NPC49088
Remote Similarity	0.6462	NPC86683
Remote Similarity	0.6456	NPC214770
Remote Similarity	0.6456	NPC307176
Remote Similarity	0.6456	NPC477856
Remote Similarity	0.6438	NPC472827
Remote Similarity	0.6395	NPC472312
Remote Similarity	0.6386	NPC318495
Remote Similarity	0.6386	NPC198968
Remote Similarity	0.6386	NPC155986
Remote Similarity	0.6386	NPC34019
Remote Similarity	0.6383	NPC247220
Remote Similarity	0.6375	NPC234707
Remote Similarity	0.6375	NPC476329
Remote Similarity	0.6364	NPC75810
Remote Similarity	0.6364	NPC176171
Remote Similarity	0.6364	NPC476039
Remote Similarity	0.6364	NPC323005
Remote Similarity	0.6364	NPC222366
Remote Similarity	0.6364	NPC323445
Remote Similarity	0.6364	NPC286669
Remote Similarity	0.6351	NPC317778
Remote Similarity	0.6341	NPC471468
Remote Similarity	0.6341	NPC293803
Remote Similarity	0.6329	NPC472831
Remote Similarity	0.6329	NPC139397
Remote Similarity	0.6327	NPC45365
Remote Similarity	0.6327	NPC293299
Remote Similarity	0.6322	NPC171639
Remote Similarity	0.6311	NPC56796
Remote Similarity	0.631	NPC307965
Remote Similarity	0.631	NPC477522
Remote Similarity	0.631	NPC82635
Remote Similarity	0.631	NPC87604
Remote Similarity	0.631	NPC18603
Remote Similarity	0.631	NPC473943
Remote Similarity	0.631	NPC474216
Remote Similarity	0.631	NPC477514
Remote Similarity	0.631	NPC76931
Remote Similarity	0.63	NPC25340
Remote Similarity	0.6296	NPC470044
Remote Similarity	0.6296	NPC470045
Remote Similarity	0.6296	NPC474140
Remote Similarity	0.6286	NPC474416
Remote Similarity	0.6282	NPC197805
Remote Similarity	0.6279	NPC474122
Remote Similarity	0.6267	NPC219621
Remote Similarity	0.6265	NPC46160
Remote Similarity	0.6265	NPC69408
Remote Similarity	0.6265	NPC470362
Remote Similarity	0.6265	NPC474463
Remote Similarity	0.6265	NPC237460
Remote Similarity	0.6265	NPC202642
Remote Similarity	0.625	NPC265782
Remote Similarity	0.625	NPC2634
Remote Similarity	0.625	NPC260040
Remote Similarity	0.625	NPC40574
Remote Similarity	0.625	NPC251929
Remote Similarity	0.6235	NPC47982
Remote Similarity	0.6235	NPC84694
Remote Similarity	0.6235	NPC209430
Remote Similarity	0.6235	NPC28862
Remote Similarity	0.6235	NPC328714
Remote Similarity	0.6235	NPC1319
Remote Similarity	0.6235	NPC109546
Remote Similarity	0.6235	NPC143182
Remote Similarity	0.6235	NPC211322
Remote Similarity	0.6235	NPC81306
Remote Similarity	0.6235	NPC30986
Remote Similarity	0.6224	NPC50815
Remote Similarity	0.6224	NPC152718
Remote Similarity	0.6224	NPC471083
Remote Similarity	0.622	NPC255021
Remote Similarity	0.622	NPC309852
Remote Similarity	0.6216	NPC309825
Remote Similarity	0.6207	NPC224072
Remote Similarity	0.6207	NPC477583
Remote Similarity	0.619	NPC214570
Remote Similarity	0.619	NPC91665
Remote Similarity	0.6184	NPC145715
Remote Similarity	0.6173	NPC305501
Remote Similarity	0.6173	NPC54123
Remote Similarity	0.6164	NPC470369
Remote Similarity	0.6164	NPC470370
Remote Similarity	0.6163	NPC26117
Remote Similarity	0.6163	NPC241290
Remote Similarity	0.6163	NPC209944
Remote Similarity	0.6163	NPC164840
Remote Similarity	0.6163	NPC236112
Remote Similarity	0.6163	NPC234193
Remote Similarity	0.6154	NPC192529
Remote Similarity	0.6154	NPC324405
Remote Similarity	0.6154	NPC37792
Remote Similarity	0.6145	NPC322353
Remote Similarity	0.6145	NPC121744
Remote Similarity	0.6145	NPC118508
Remote Similarity	0.6136	NPC246956
Remote Similarity	0.6125	NPC269877
Remote Similarity	0.6125	NPC167272
Remote Similarity	0.6118	NPC186191
Remote Similarity	0.6118	NPC85346
Remote Similarity	0.6118	NPC138621
Remote Similarity	0.6118	NPC275910
Remote Similarity	0.6118	NPC470052
Remote Similarity	0.6118	NPC302041
Remote Similarity	0.6118	NPC105197
Remote Similarity	0.6118	NPC65897
Remote Similarity	0.6118	NPC167037
Remote Similarity	0.6118	NPC205455
Remote Similarity	0.6118	NPC6978
Remote Similarity	0.6118	NPC475337
Remote Similarity	0.6118	NPC244385
Remote Similarity	0.6118	NPC285761
Remote Similarity	0.6104	NPC473959
Remote Similarity	0.6104	NPC469662

Drug Structure

NPD6938 OpenBabel08211710072D 30 33 0 0 1 0 0 0 0 0999 V2000 -4.0022 6.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 5.7026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 3.7168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 2.4758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 4.7097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3545 3.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 -1.4652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2284 1.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8451 0.4886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 1.9522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 -1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 5.6009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3842 2.9274 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -0.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3839 1.9517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5376 0.4876 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8460 0.4881 0.0000 C 0 0 1 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 -2.5379 1.4636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5363 -1.4640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -2.3925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -3.1177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 3 1 1 0 0 0 19 23 1 0 0 0 0 20 26 1 0 0 0 0 21 28 2 0 0 0 0 22 10 1 1 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 6 0 0 0 24 27 1 6 0 0 0 25 26 1 6 0 0 0 26 4 1 6 0 0 0 27 5 1 6 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001025
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	21763506
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.35
ALogP	2.2529
MLogP	4.21
XLogP	10.754
HDA	0
HBD	1
Rotatable Bonds	11
TPSA	32.59
RO5 Violation	1