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 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	171
0.1-0.2	1638
0.2-0.3	7019
0.3-0.4	10292
0.4-0.5	3943
0.5-0.6	4026
0.6-0.7	2621
0.7-0.8	982
0.8-0.85	106
0.85-0.9	52
0.9-0.95	32
0.95-1	8

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	NPC167702
High Similarity	1.0	NPC280026
High Similarity	0.9855	NPC212733
High Similarity	0.9714	NPC4209
High Similarity	0.9577	NPC298168
High Similarity	0.9577	NPC143133
High Similarity	0.9577	NPC207010
High Similarity	0.9577	NPC317913
High Similarity	0.9444	NPC80089
High Similarity	0.9444	NPC224802
High Similarity	0.9444	NPC185465
High Similarity	0.9444	NPC34046
High Similarity	0.9444	NPC171426
High Similarity	0.9444	NPC324700
High Similarity	0.942	NPC58057
High Similarity	0.942	NPC151018
High Similarity	0.942	NPC320549
High Similarity	0.942	NPC156277
High Similarity	0.9412	NPC319671
High Similarity	0.9412	NPC252032
High Similarity	0.9412	NPC476734
High Similarity	0.9412	NPC469941
High Similarity	0.9315	NPC201276
High Similarity	0.9315	NPC320144
High Similarity	0.9315	NPC80891
High Similarity	0.9286	NPC232112
High Similarity	0.9275	NPC477929
High Similarity	0.9178	NPC329117
High Similarity	0.9155	NPC254340
High Similarity	0.913	NPC213178
High Similarity	0.913	NPC6120
High Similarity	0.913	NPC131892
High Similarity	0.913	NPC327728
High Similarity	0.9067	NPC58631
High Similarity	0.9067	NPC12933
High Similarity	0.9028	NPC195155
High Similarity	0.9028	NPC273366
High Similarity	0.9028	NPC97534
High Similarity	0.9028	NPC174964
High Similarity	0.9	NPC477850
High Similarity	0.8971	NPC42060
High Similarity	0.8947	NPC121121
High Similarity	0.8947	NPC61107
High Similarity	0.8947	NPC30583
High Similarity	0.8947	NPC289486
High Similarity	0.8933	NPC477851
High Similarity	0.8933	NPC261616
High Similarity	0.8904	NPC472486
High Similarity	0.8904	NPC475742
High Similarity	0.8904	NPC5767
High Similarity	0.8904	NPC472487
High Similarity	0.8889	NPC477930
High Similarity	0.8873	NPC89310
High Similarity	0.8873	NPC469940
High Similarity	0.8857	NPC196197
High Similarity	0.8857	NPC64466
High Similarity	0.8784	NPC180199
High Similarity	0.8784	NPC221420
High Similarity	0.8784	NPC23884
High Similarity	0.8784	NPC475031
High Similarity	0.8784	NPC477919
High Similarity	0.8767	NPC21220
High Similarity	0.8767	NPC472311
High Similarity	0.8767	NPC125767
High Similarity	0.875	NPC310766
High Similarity	0.8732	NPC108131
High Similarity	0.8718	NPC471044
High Similarity	0.8718	NPC473336
High Similarity	0.8696	NPC268736
High Similarity	0.8696	NPC477931
High Similarity	0.8667	NPC476732
High Similarity	0.8667	NPC199965
High Similarity	0.8649	NPC477932
High Similarity	0.8649	NPC477933
High Similarity	0.863	NPC133922
High Similarity	0.8608	NPC264317
High Similarity	0.8608	NPC294438
High Similarity	0.8592	NPC324607
High Similarity	0.8592	NPC474962
High Similarity	0.8592	NPC321732
High Similarity	0.8571	NPC130459
High Similarity	0.8571	NPC474221
High Similarity	0.8571	NPC478180
High Similarity	0.8533	NPC477918
High Similarity	0.8533	NPC474404
High Similarity	0.8529	NPC114891
High Similarity	0.8514	NPC477934
High Similarity	0.8514	NPC159789
High Similarity	0.85	NPC302111
High Similarity	0.85	NPC472272
High Similarity	0.85	NPC12774
High Similarity	0.85	NPC2783
Intermediate Similarity	0.8481	NPC319909
Intermediate Similarity	0.8442	NPC470609
Intermediate Similarity	0.8421	NPC26029
Intermediate Similarity	0.8421	NPC472608
Intermediate Similarity	0.8395	NPC33768
Intermediate Similarity	0.8395	NPC252714
Intermediate Similarity	0.8395	NPC269360
Intermediate Similarity	0.8395	NPC264005
Intermediate Similarity	0.8382	NPC148174
Intermediate Similarity	0.8382	NPC71460
Intermediate Similarity	0.8382	NPC218585
Intermediate Similarity	0.8378	NPC472854
Intermediate Similarity	0.8356	NPC473267
Intermediate Similarity	0.8354	NPC245866
Intermediate Similarity	0.8333	NPC48756
Intermediate Similarity	0.8333	NPC469745
Intermediate Similarity	0.8333	NPC280781
Intermediate Similarity	0.8312	NPC472310
Intermediate Similarity	0.831	NPC41542
Intermediate Similarity	0.8293	NPC471900
Intermediate Similarity	0.8293	NPC474719
Intermediate Similarity	0.8293	NPC146937
Intermediate Similarity	0.8293	NPC16377
Intermediate Similarity	0.8289	NPC264602
Intermediate Similarity	0.8286	NPC230047
Intermediate Similarity	0.8286	NPC19311
Intermediate Similarity	0.8267	NPC27349
Intermediate Similarity	0.8267	NPC24014
Intermediate Similarity	0.8243	NPC68426
Intermediate Similarity	0.8243	NPC477229
Intermediate Similarity	0.8243	NPC282905
Intermediate Similarity	0.8228	NPC317066
Intermediate Similarity	0.8228	NPC477935
Intermediate Similarity	0.8228	NPC328007
Intermediate Similarity	0.8228	NPC268040
Intermediate Similarity	0.8219	NPC476731
Intermediate Similarity	0.8205	NPC472853
Intermediate Similarity	0.8194	NPC473225
Intermediate Similarity	0.8193	NPC213832
Intermediate Similarity	0.8193	NPC220498
Intermediate Similarity	0.8193	NPC57954
Intermediate Similarity	0.8193	NPC24705
Intermediate Similarity	0.8193	NPC56962
Intermediate Similarity	0.8182	NPC243594
Intermediate Similarity	0.8182	NPC31031
Intermediate Similarity	0.8171	NPC474684
Intermediate Similarity	0.8171	NPC142361
Intermediate Similarity	0.8169	NPC142712
Intermediate Similarity	0.8158	NPC471046
Intermediate Similarity	0.8143	NPC167995
Intermediate Similarity	0.8143	NPC281540
Intermediate Similarity	0.8143	NPC118937
Intermediate Similarity	0.8143	NPC69149
Intermediate Similarity	0.8143	NPC159654
Intermediate Similarity	0.8133	NPC168511
Intermediate Similarity	0.8133	NPC130011
Intermediate Similarity	0.8133	NPC159325
Intermediate Similarity	0.8125	NPC259173
Intermediate Similarity	0.8125	NPC471037
Intermediate Similarity	0.8125	NPC475726
Intermediate Similarity	0.8125	NPC327451
Intermediate Similarity	0.8125	NPC472743
Intermediate Similarity	0.8108	NPC126642
Intermediate Similarity	0.8108	NPC472309
Intermediate Similarity	0.8101	NPC476071
Intermediate Similarity	0.8095	NPC169933
Intermediate Similarity	0.8095	NPC77756
Intermediate Similarity	0.8077	NPC220379
Intermediate Similarity	0.8072	NPC4309
Intermediate Similarity	0.8056	NPC48079
Intermediate Similarity	0.8056	NPC472984
Intermediate Similarity	0.8056	NPC473230
Intermediate Similarity	0.8056	NPC475884
Intermediate Similarity	0.8052	NPC212453
Intermediate Similarity	0.8052	NPC66105
Intermediate Similarity	0.8052	NPC471151
Intermediate Similarity	0.8049	NPC55309
Intermediate Similarity	0.8049	NPC92139
Intermediate Similarity	0.8049	NPC80590
Intermediate Similarity	0.8049	NPC155011
Intermediate Similarity	0.8049	NPC28252
Intermediate Similarity	0.8049	NPC70661
Intermediate Similarity	0.8028	NPC473276
Intermediate Similarity	0.8028	NPC474380
Intermediate Similarity	0.8028	NPC41577
Intermediate Similarity	0.8026	NPC179858
Intermediate Similarity	0.8026	NPC267753
Intermediate Similarity	0.8025	NPC474233
Intermediate Similarity	0.8025	NPC474996
Intermediate Similarity	0.8025	NPC264665
Intermediate Similarity	0.8025	NPC50438
Intermediate Similarity	0.8025	NPC74595
Intermediate Similarity	0.8025	NPC263974
Intermediate Similarity	0.8025	NPC474482
Intermediate Similarity	0.8025	NPC473299
Intermediate Similarity	0.8025	NPC475745
Intermediate Similarity	0.8	NPC311642
Intermediate Similarity	0.8	NPC52756
Intermediate Similarity	0.8	NPC164289
Intermediate Similarity	0.8	NPC477936
Intermediate Similarity	0.8	NPC475416
Intermediate Similarity	0.8	NPC242771
Intermediate Similarity	0.8	NPC13494
Intermediate Similarity	0.8	NPC100366
Intermediate Similarity	0.8	NPC81759
Intermediate Similarity	0.8	NPC170985
Intermediate Similarity	0.7976	NPC247312
Intermediate Similarity	0.7976	NPC475921

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	376.30
ALogP	0.873
MLogP	3.77
XLogP	8.263
HDA	3
HBD	2
Rotatable Bonds	9
TPSA	57.53
RO5 Violation	1