NPASS drugs

Drug Information

Drug ID:	NPD3091
Drug Name:	17Beta
Molecular Formula:	C18H24O2
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1
Standard InCHIKey:	VOXZDWNPVJITMN-ZBRFXRBCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3091

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	202
0.1-0.2	1106
0.2-0.3	1733
0.3-0.4	4669
0.4-0.5	7877
0.5-0.6	8694
0.6-0.7	5363
0.7-0.8	1078
0.8-0.85	114
0.85-0.9	26
0.9-0.95	23
0.95-1	5

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	NPC48342
High Similarity	1.0	NPC164649
High Similarity	0.9735	NPC328504
High Similarity	0.9649	NPC77569
High Similarity	0.9649	NPC142198
High Similarity	0.9397	NPC321402
High Similarity	0.9364	NPC322753
High Similarity	0.9304	NPC68339
High Similarity	0.9292	NPC474358
High Similarity	0.9292	NPC247858
High Similarity	0.9292	NPC257540
High Similarity	0.9292	NPC154511
High Similarity	0.9292	NPC474387
High Similarity	0.9292	NPC137496
High Similarity	0.9204	NPC147179
High Similarity	0.9145	NPC475166
High Similarity	0.9138	NPC99734
High Similarity	0.9123	NPC308828
High Similarity	0.9123	NPC477137
High Similarity	0.9123	NPC308311
High Similarity	0.9123	NPC38893
High Similarity	0.9123	NPC219112
High Similarity	0.9115	NPC268160
High Similarity	0.9043	NPC477136
High Similarity	0.9035	NPC35797
High Similarity	0.9035	NPC192948
High Similarity	0.9008	NPC30491
High Similarity	0.9008	NPC262936
High Similarity	0.8966	NPC471671
High Similarity	0.8966	NPC469609
High Similarity	0.8957	NPC469663
High Similarity	0.8957	NPC92
High Similarity	0.8919	NPC11554
High Similarity	0.8889	NPC469644
High Similarity	0.8879	NPC172219
High Similarity	0.8879	NPC304510
High Similarity	0.8814	NPC318552
High Similarity	0.8814	NPC190501
High Similarity	0.8772	NPC228425
High Similarity	0.877	NPC269598
High Similarity	0.8761	NPC141782
High Similarity	0.8707	NPC469719
High Similarity	0.8684	NPC176279
High Similarity	0.8684	NPC260323
High Similarity	0.8655	NPC135467
High Similarity	0.8655	NPC260832
High Similarity	0.8651	NPC321502
High Similarity	0.8644	NPC154030
High Similarity	0.8621	NPC195922
High Similarity	0.8609	NPC250323
High Similarity	0.8596	NPC13482
High Similarity	0.8595	NPC471794
High Similarity	0.8522	NPC95716
High Similarity	0.8522	NPC77772
Intermediate Similarity	0.8475	NPC471668
Intermediate Similarity	0.8455	NPC181334
Intermediate Similarity	0.8448	NPC46940
Intermediate Similarity	0.8435	NPC132720
Intermediate Similarity	0.8417	NPC79933
Intermediate Similarity	0.8417	NPC42657
Intermediate Similarity	0.8417	NPC473974
Intermediate Similarity	0.8417	NPC31296
Intermediate Similarity	0.8417	NPC258366
Intermediate Similarity	0.8403	NPC16030
Intermediate Similarity	0.8387	NPC87985
Intermediate Similarity	0.8376	NPC715
Intermediate Similarity	0.8374	NPC198014
Intermediate Similarity	0.8374	NPC471187
Intermediate Similarity	0.8362	NPC470770
Intermediate Similarity	0.8362	NPC266937
Intermediate Similarity	0.8361	NPC253627
Intermediate Similarity	0.8333	NPC151477
Intermediate Similarity	0.8333	NPC472979
Intermediate Similarity	0.8333	NPC27252
Intermediate Similarity	0.8319	NPC141001
Intermediate Similarity	0.8319	NPC243601
Intermediate Similarity	0.8319	NPC33900
Intermediate Similarity	0.8306	NPC15127
Intermediate Similarity	0.8305	NPC471534
Intermediate Similarity	0.8293	NPC152946
Intermediate Similarity	0.8293	NPC11250
Intermediate Similarity	0.8293	NPC478058
Intermediate Similarity	0.8291	NPC62867
Intermediate Similarity	0.8291	NPC177962
Intermediate Similarity	0.8288	NPC211885
Intermediate Similarity	0.8288	NPC294741
Intermediate Similarity	0.8268	NPC288290
Intermediate Similarity	0.8264	NPC323074
Intermediate Similarity	0.8264	NPC93071
Intermediate Similarity	0.8264	NPC151197
Intermediate Similarity	0.8264	NPC126002
Intermediate Similarity	0.8261	NPC149455
Intermediate Similarity	0.8261	NPC64642
Intermediate Similarity	0.8261	NPC472982
Intermediate Similarity	0.8254	NPC471077
Intermediate Similarity	0.824	NPC124030
Intermediate Similarity	0.824	NPC4286
Intermediate Similarity	0.824	NPC76119
Intermediate Similarity	0.823	NPC323810
Intermediate Similarity	0.823	NPC254965
Intermediate Similarity	0.823	NPC327811
Intermediate Similarity	0.8217	NPC85595
Intermediate Similarity	0.8198	NPC78119
Intermediate Similarity	0.8198	NPC132078
Intermediate Similarity	0.8198	NPC216468
Intermediate Similarity	0.8198	NPC92730
Intermediate Similarity	0.8198	NPC51333
Intermediate Similarity	0.8197	NPC477037
Intermediate Similarity	0.8197	NPC325544
Intermediate Similarity	0.8197	NPC318581
Intermediate Similarity	0.819	NPC58865
Intermediate Similarity	0.8182	NPC202986
Intermediate Similarity	0.8175	NPC325294
Intermediate Similarity	0.8175	NPC321822
Intermediate Similarity	0.8174	NPC472980
Intermediate Similarity	0.8174	NPC320439
Intermediate Similarity	0.8167	NPC472862
Intermediate Similarity	0.8158	NPC117115
Intermediate Similarity	0.8145	NPC71094
Intermediate Similarity	0.8145	NPC297057
Intermediate Similarity	0.8142	NPC19856
Intermediate Similarity	0.813	NPC259703
Intermediate Similarity	0.813	NPC32322
Intermediate Similarity	0.813	NPC21216
Intermediate Similarity	0.8125	NPC213730
Intermediate Similarity	0.8108	NPC474073
Intermediate Similarity	0.8108	NPC225464
Intermediate Similarity	0.8103	NPC262365
Intermediate Similarity	0.8103	NPC64586
Intermediate Similarity	0.8095	NPC137750
Intermediate Similarity	0.8092	NPC11266
Intermediate Similarity	0.8087	NPC310456
Intermediate Similarity	0.8087	NPC271274
Intermediate Similarity	0.8087	NPC21594
Intermediate Similarity	0.8083	NPC474486
Intermediate Similarity	0.807	NPC475225
Intermediate Similarity	0.807	NPC56168
Intermediate Similarity	0.8065	NPC162935
Intermediate Similarity	0.8065	NPC249340
Intermediate Similarity	0.8053	NPC91461
Intermediate Similarity	0.8053	NPC7686
Intermediate Similarity	0.8053	NPC471578
Intermediate Similarity	0.8053	NPC101025
Intermediate Similarity	0.8053	NPC40258
Intermediate Similarity	0.8051	NPC151537
Intermediate Similarity	0.8049	NPC103916
Intermediate Similarity	0.8034	NPC62258
Intermediate Similarity	0.8034	NPC55617
Intermediate Similarity	0.8034	NPC314187
Intermediate Similarity	0.8033	NPC206
Intermediate Similarity	0.8031	NPC43000
Intermediate Similarity	0.8031	NPC71610
Intermediate Similarity	0.8031	NPC100414
Intermediate Similarity	0.8018	NPC292730
Intermediate Similarity	0.8018	NPC216520
Intermediate Similarity	0.8018	NPC473388
Intermediate Similarity	0.8018	NPC82664
Intermediate Similarity	0.8018	NPC132271
Intermediate Similarity	0.8016	NPC265413
Intermediate Similarity	0.8016	NPC10154
Intermediate Similarity	0.8	NPC121168
Intermediate Similarity	0.8	NPC154899
Intermediate Similarity	0.8	NPC316301
Intermediate Similarity	0.8	NPC471133
Intermediate Similarity	0.8	NPC233396
Intermediate Similarity	0.8	NPC27323
Intermediate Similarity	0.8	NPC120280
Intermediate Similarity	0.8	NPC176208
Intermediate Similarity	0.7984	NPC241001
Intermediate Similarity	0.7983	NPC473521
Intermediate Similarity	0.7983	NPC302371
Intermediate Similarity	0.7982	NPC471228
Intermediate Similarity	0.7982	NPC235762
Intermediate Similarity	0.797	NPC476699
Intermediate Similarity	0.7969	NPC108164
Intermediate Similarity	0.7969	NPC186889
Intermediate Similarity	0.7969	NPC476536
Intermediate Similarity	0.7966	NPC226401
Intermediate Similarity	0.7966	NPC174096
Intermediate Similarity	0.7966	NPC120982
Intermediate Similarity	0.7966	NPC79793
Intermediate Similarity	0.7966	NPC147634
Intermediate Similarity	0.7966	NPC44732
Intermediate Similarity	0.7966	NPC296683
Intermediate Similarity	0.7965	NPC225506
Intermediate Similarity	0.7951	NPC299180
Intermediate Similarity	0.7949	NPC306295
Intermediate Similarity	0.7946	NPC32674
Intermediate Similarity	0.7934	NPC246760
Intermediate Similarity	0.7934	NPC84999
Intermediate Similarity	0.7931	NPC92623
Intermediate Similarity	0.7931	NPC477814
Intermediate Similarity	0.7931	NPC135464
Intermediate Similarity	0.7928	NPC222146
Intermediate Similarity	0.7928	NPC274678
Intermediate Similarity	0.7928	NPC26244
Intermediate Similarity	0.7926	NPC221134
Intermediate Similarity	0.7923	NPC196193
Intermediate Similarity	0.792	NPC154696
Intermediate Similarity	0.7917	NPC176730

Drug Structure

NPD3091 OpenBabel08211702562D 22 25 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -2.9105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -1.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 -2.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 -0.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6796 -0.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6799 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8404 0.4855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -2.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 -2.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -2.4245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6813 -0.9694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8409 -1.4549 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9699 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8407 0.4850 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 5.0424 -2.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8412 1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -2.0689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5621 2.1028 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 2 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 14 8 1 6 0 0 0 14 15 1 0 0 0 0 15 4 1 1 0 0 0 15 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 6 0 0 0 17 20 1 0 0 0 0 18 1 1 6 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000854
DrugBank	DB00783
ChEMBL	CHEMBL135
IUPHAR/BPS	1013
PharmaGKB	PA449503
KEGG Drug	D00105
PubChem CID	5757
ChEBI	16469
CAS Number	50-28-2

Drug Properties

Molecular Weight	272.18
ALogP	-0.4699
MLogP	3.22
XLogP	4.646
HDA	1
HBD	2
Rotatable Bonds	3
TPSA	40.46
RO5 Violation	0