NPASS drugs

Drug Information

Drug ID:	NPD6113
Drug Name:
Molecular Formula:	C24H40O3
Canonical SMILES:	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)C
Standard InCHI:	"InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1"
Standard InCHIKey:	SMEROWZSTRWXGI-HVATVPOCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6113

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	88819
0.1-0.2	104674
0.2-0.3	16078
0.3-0.4	1812
0.4-0.5	182
0.5-0.6	87
0.6-0.7	52
0.7-0.8	25
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	7

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC242396
High Similarity	1.0	NPC167702
High Similarity	1.0	NPC239511
High Similarity	1.0	NPC280026
High Similarity	1.0	NPC323508
High Similarity	1.0	NPC547968
High Similarity	1.0	NPC608481
Intermediate Similarity	0.7692	NPC157337
Intermediate Similarity	0.7692	NPC4209
Intermediate Similarity	0.7692	NPC322144
Intermediate Similarity	0.7692	NPC10589
Intermediate Similarity	0.7692	NPC599839
Intermediate Similarity	0.7647	NPC224463
Intermediate Similarity	0.7647	NPC279066
Intermediate Similarity	0.7647	NPC325493
Intermediate Similarity	0.7647	NPC126287
Intermediate Similarity	0.7647	NPC74105
Intermediate Similarity	0.7647	NPC171426
Intermediate Similarity	0.7647	NPC34046
Intermediate Similarity	0.7647	NPC163969
Intermediate Similarity	0.7647	NPC186084
Intermediate Similarity	0.7647	NPC91780
Intermediate Similarity	0.7647	NPC611939
Intermediate Similarity	0.7647	NPC611972
Intermediate Similarity	0.7451	NPC227550
Intermediate Similarity	0.7451	NPC324193
Intermediate Similarity	0.7308	NPC207010
Intermediate Similarity	0.7308	NPC288832
Intermediate Similarity	0.7308	NPC41698
Intermediate Similarity	0.7308	NPC317913
Intermediate Similarity	0.7308	NPC611813
Intermediate Similarity	0.7091	NPC185465
Remote Similarity	0.6863	NPC605648
Remote Similarity	0.6842	NPC323180
Remote Similarity	0.6735	NPC316785
Remote Similarity	0.6735	NPC124893
Remote Similarity	0.6735	NPC510833
Remote Similarity	0.6735	NPC533457
Remote Similarity	0.6735	NPC558617
Remote Similarity	0.6735	NPC568870
Remote Similarity	0.6735	NPC568942
Remote Similarity	0.6735	NPC597615
Remote Similarity	0.6545	NPC143134
Remote Similarity	0.6545	NPC121121
Remote Similarity	0.6531	NPC493040
Remote Similarity	0.65	NPC326814
Remote Similarity	0.65	NPC320478
Remote Similarity	0.6471	NPC71460
Remote Similarity	0.6471	NPC218585
Remote Similarity	0.6471	NPC185767
Remote Similarity	0.6471	NPC258026
Remote Similarity	0.6471	NPC226981
Remote Similarity	0.6471	NPC578468
Remote Similarity	0.6346	NPC185785
Remote Similarity	0.6346	NPC211753
Remote Similarity	0.6346	NPC327406
Remote Similarity	0.6346	NPC87571
Remote Similarity	0.6346	NPC148174
Remote Similarity	0.6346	NPC287433
Remote Similarity	0.6346	NPC271763
Remote Similarity	0.6346	NPC36409
Remote Similarity	0.6346	NPC569519
Remote Similarity	0.6346	NPC587258
Remote Similarity	0.6316	NPC329117
Remote Similarity	0.6154	NPC504805
Remote Similarity	0.614	NPC321391
Remote Similarity	0.614	NPC182184
Remote Similarity	0.614	NPC324700
Remote Similarity	0.614	NPC80089
Remote Similarity	0.614	NPC15342
Remote Similarity	0.614	NPC612028
Remote Similarity	0.6111	NPC174066
Remote Similarity	0.6111	NPC153942
Remote Similarity	0.6071	NPC1916
Remote Similarity	0.6066	NPC323179
Remote Similarity	0.6032	NPC320479
Remote Similarity	0.6	NPC122200
Remote Similarity	0.6	NPC114891
Remote Similarity	0.6	NPC155011
Remote Similarity	0.6	NPC118632
Remote Similarity	0.6	NPC245212
Remote Similarity	0.6	NPC117987
Remote Similarity	0.6	NPC510932
Remote Similarity	0.6	NPC549216
Remote Similarity	0.5962	NPC320549
Remote Similarity	0.5962	NPC156277
Remote Similarity	0.5962	NPC326136
Remote Similarity	0.5962	NPC225804
Remote Similarity	0.5962	NPC58057
Remote Similarity	0.5962	NPC151018
Remote Similarity	0.5962	NPC223277
Remote Similarity	0.5962	NPC513859
Remote Similarity	0.5962	NPC551050
Remote Similarity	0.5962	NPC608270
Remote Similarity	0.5962	NPC609574
Remote Similarity	0.5962	NPC611848
Remote Similarity	0.5932	NPC92496
Remote Similarity	0.5926	NPC64500
Remote Similarity	0.5893	NPC22469
Remote Similarity	0.5862	NPC317194
Remote Similarity	0.5862	NPC312765
Remote Similarity	0.5833	NPC504551
Remote Similarity	0.5789	NPC192456
Remote Similarity	0.5741	NPC522996
Remote Similarity	0.5738	NPC106654
Remote Similarity	0.569	NPC325589
Remote Similarity	0.5667	NPC320144
Remote Similarity	0.5667	NPC562877
Remote Similarity	0.5645	NPC318201
Remote Similarity	0.5645	NPC536821
Remote Similarity	0.5636	NPC28170
Remote Similarity	0.5636	NPC254340
Remote Similarity	0.5636	NPC322820
Remote Similarity	0.5636	NPC510626
Remote Similarity	0.5636	NPC546188
Remote Similarity	0.5636	NPC551984
Remote Similarity	0.5636	NPC602630
Remote Similarity	0.5625	NPC175419
Remote Similarity	0.5614	NPC149281
Remote Similarity	0.5614	NPC57462
Remote Similarity	0.5614	NPC318987
Remote Similarity	0.5614	NPC109268
Remote Similarity	0.5556	NPC498665
Remote Similarity	0.55	NPC258174
Remote Similarity	0.55	NPC317975
Remote Similarity	0.5484	NPC327626
Remote Similarity	0.5484	NPC548613
Remote Similarity	0.5484	NPC597521
Remote Similarity	0.5455	NPC325450
Remote Similarity	0.5397	NPC270957
Remote Similarity	0.5397	NPC119633
Remote Similarity	0.5373	NPC283751
Remote Similarity	0.5373	NPC316776
Remote Similarity	0.5373	NPC13898
Remote Similarity	0.5373	NPC565531
Remote Similarity	0.5373	NPC611214
Remote Similarity	0.5345	NPC317914
Remote Similarity	0.5345	NPC207009
Remote Similarity	0.5345	NPC567663
Remote Similarity	0.5303	NPC233575
Remote Similarity	0.5303	NPC133995
Remote Similarity	0.5303	NPC289326
Remote Similarity	0.5303	NPC247891
Remote Similarity	0.5303	NPC320166
Remote Similarity	0.5303	NPC539218
Remote Similarity	0.5303	NPC611831
Remote Similarity	0.5283	NPC281540
Remote Similarity	0.5283	NPC159654
Remote Similarity	0.5283	NPC167995
Remote Similarity	0.5283	NPC326080
Remote Similarity	0.5283	NPC118937
Remote Similarity	0.5283	NPC92062
Remote Similarity	0.5231	NPC605452
Remote Similarity	0.5179	NPC327728
Remote Similarity	0.5179	NPC6120
Remote Similarity	0.5179	NPC131892
Remote Similarity	0.5179	NPC319293
Remote Similarity	0.5179	NPC213178
Remote Similarity	0.5179	NPC297837
Remote Similarity	0.5179	NPC103822
Remote Similarity	0.5179	NPC85746
Remote Similarity	0.5179	NPC514524
Remote Similarity	0.5179	NPC518462
Remote Similarity	0.5179	NPC604153
Remote Similarity	0.5179	NPC607944
Remote Similarity	0.5179	NPC609680
Remote Similarity	0.5161	NPC142426
Remote Similarity	0.5161	NPC548423
Remote Similarity	0.5161	NPC565559
Remote Similarity	0.5082	NPC322259
Remote Similarity	0.5075	NPC27209

Drug Structure

NPD6113 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 -2.8088 3.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5363 2.4739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3512 3.0268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 -1.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -0.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2252 1.4621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 0.4867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 3.9173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 1.4630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3816 2.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9759 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6895 -0.9754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6904 -0.0005 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3814 1.9503 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5357 0.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8453 0.4877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1752 4.7062 0.0000 C 0 0 0 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 -2.5360 1.4626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5344 -1.4629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 4.6046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 5.5967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2591 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 6.3856 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4 9 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 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 1 1 1 0 0 0 15 19 1 0 0 0 0 16 23 1 1 0 0 0 17 25 1 1 0 0 0 18 6 1 1 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 24 1 6 0 0 0 20 24 1 6 0 0 0 21 23 1 6 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 2 1 6 0 0 0 24 3 1 6 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000497
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9903
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.3
ALogP	0.873
MLogP	3.77
XLogP	8.263
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	57.53
RO5 Violation	1