NPASS drugs

Drug Information

Drug ID:	NPD2932
Drug Name:	Equilin
Molecular Formula:	C18H20O2
Canonical SMILES:	Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Standard InCHI:	InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
Standard InCHIKey:	WKRLQDKEXYKHJB-HFTRVMKXSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	DrugBank

Structural Similarity Between NPASS Natural Products and NPD2932

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	188
0.1-0.2	1124
0.2-0.3	1528
0.3-0.4	4155
0.4-0.5	7512
0.5-0.6	7340
0.6-0.7	7416
0.7-0.8	1416
0.8-0.85	165
0.85-0.9	31
0.9-0.95	9
0.95-1	6

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	0.9823	NPC318552
High Similarity	0.9823	NPC190501
High Similarity	0.9561	NPC79933
High Similarity	0.9561	NPC31296
High Similarity	0.9561	NPC258366
High Similarity	0.9561	NPC473974
High Similarity	0.9397	NPC32322
High Similarity	0.9397	NPC259703
High Similarity	0.9244	NPC15127
High Similarity	0.9224	NPC42657
High Similarity	0.9174	NPC262936
High Similarity	0.9174	NPC30491
High Similarity	0.9153	NPC154696
High Similarity	0.9068	NPC21216
High Similarity	0.9027	NPC322753
High Similarity	0.8934	NPC269598
High Similarity	0.8917	NPC176208
High Similarity	0.8908	NPC241001
High Similarity	0.8843	NPC198014
High Similarity	0.8843	NPC471187
High Similarity	0.8833	NPC249340
High Similarity	0.8833	NPC253627
High Similarity	0.8833	NPC162935
High Similarity	0.878	NPC71610
High Similarity	0.877	NPC181334
High Similarity	0.876	NPC121168
High Similarity	0.876	NPC11250
High Similarity	0.871	NPC72667
High Similarity	0.8699	NPC87985
High Similarity	0.8655	NPC164649
High Similarity	0.8655	NPC48342
High Similarity	0.8629	NPC254492
High Similarity	0.8621	NPC250323
High Similarity	0.8618	NPC199273
High Similarity	0.8609	NPC13482
High Similarity	0.8596	NPC11554
High Similarity	0.8571	NPC276238
High Similarity	0.8571	NPC171460
High Similarity	0.856	NPC84672
High Similarity	0.856	NPC78364
High Similarity	0.856	NPC176130
High Similarity	0.856	NPC69424
High Similarity	0.8548	NPC137750
High Similarity	0.8512	NPC478121
High Similarity	0.8512	NPC99734
High Similarity	0.85	NPC328694
Intermediate Similarity	0.8492	NPC96024
Intermediate Similarity	0.8487	NPC154511
Intermediate Similarity	0.8487	NPC471928
Intermediate Similarity	0.8487	NPC474387
Intermediate Similarity	0.8487	NPC247858
Intermediate Similarity	0.8487	NPC471925
Intermediate Similarity	0.8487	NPC471924
Intermediate Similarity	0.8487	NPC137496
Intermediate Similarity	0.8487	NPC474358
Intermediate Similarity	0.8487	NPC257540
Intermediate Similarity	0.8468	NPC474766
Intermediate Similarity	0.8462	NPC252343
Intermediate Similarity	0.8448	NPC141782
Intermediate Similarity	0.8443	NPC164852
Intermediate Similarity	0.8443	NPC328504
Intermediate Similarity	0.8417	NPC477136
Intermediate Similarity	0.8417	NPC471926
Intermediate Similarity	0.8407	NPC261573
Intermediate Similarity	0.8407	NPC8931
Intermediate Similarity	0.8407	NPC120693
Intermediate Similarity	0.8403	NPC469719
Intermediate Similarity	0.8376	NPC260323
Intermediate Similarity	0.8376	NPC470770
Intermediate Similarity	0.8376	NPC266937
Intermediate Similarity	0.8376	NPC176279
Intermediate Similarity	0.8374	NPC142198
Intermediate Similarity	0.8374	NPC77569
Intermediate Similarity	0.8372	NPC165612
Intermediate Similarity	0.8359	NPC108129
Intermediate Similarity	0.8348	NPC228737
Intermediate Similarity	0.8333	NPC471668
Intermediate Similarity	0.832	NPC75432
Intermediate Similarity	0.8319	NPC268160
Intermediate Similarity	0.8319	NPC195922
Intermediate Similarity	0.8306	NPC282577
Intermediate Similarity	0.8306	NPC164947
Intermediate Similarity	0.8305	NPC62867
Intermediate Similarity	0.8305	NPC177962
Intermediate Similarity	0.8305	NPC286222
Intermediate Similarity	0.8295	NPC471851
Intermediate Similarity	0.8293	NPC190971
Intermediate Similarity	0.8293	NPC474175
Intermediate Similarity	0.8281	NPC303910
Intermediate Similarity	0.8281	NPC131684
Intermediate Similarity	0.8281	NPC25736
Intermediate Similarity	0.8268	NPC471530
Intermediate Similarity	0.8261	NPC188677
Intermediate Similarity	0.825	NPC147179
Intermediate Similarity	0.825	NPC192948
Intermediate Similarity	0.825	NPC35797
Intermediate Similarity	0.824	NPC273683
Intermediate Similarity	0.8226	NPC120545
Intermediate Similarity	0.822	NPC95716
Intermediate Similarity	0.822	NPC77772
Intermediate Similarity	0.8211	NPC68339
Intermediate Similarity	0.8203	NPC3009
Intermediate Similarity	0.819	NPC151477
Intermediate Similarity	0.8189	NPC471930
Intermediate Similarity	0.8189	NPC471935
Intermediate Similarity	0.8189	NPC471929
Intermediate Similarity	0.8182	NPC219112
Intermediate Similarity	0.8182	NPC308311
Intermediate Similarity	0.8182	NPC308828
Intermediate Similarity	0.8182	NPC38893
Intermediate Similarity	0.8182	NPC477137
Intermediate Similarity	0.8182	NPC477596
Intermediate Similarity	0.8182	NPC43353
Intermediate Similarity	0.8175	NPC471927
Intermediate Similarity	0.8168	NPC475346
Intermediate Similarity	0.8168	NPC18982
Intermediate Similarity	0.8168	NPC78307
Intermediate Similarity	0.8168	NPC138472
Intermediate Similarity	0.8168	NPC477139
Intermediate Similarity	0.8168	NPC475627
Intermediate Similarity	0.8168	NPC475457
Intermediate Similarity	0.8162	NPC477209
Intermediate Similarity	0.816	NPC91478
Intermediate Similarity	0.816	NPC321402
Intermediate Similarity	0.8154	NPC243305
Intermediate Similarity	0.8154	NPC476847
Intermediate Similarity	0.8151	NPC46940
Intermediate Similarity	0.8142	NPC211885
Intermediate Similarity	0.814	NPC206028
Intermediate Similarity	0.814	NPC117899
Intermediate Similarity	0.8136	NPC222905
Intermediate Similarity	0.813	NPC93071
Intermediate Similarity	0.8125	NPC260000
Intermediate Similarity	0.812	NPC7464
Intermediate Similarity	0.812	NPC193358
Intermediate Similarity	0.8115	NPC304510
Intermediate Similarity	0.8115	NPC16030
Intermediate Similarity	0.8115	NPC172219
Intermediate Similarity	0.811	NPC123506
Intermediate Similarity	0.811	NPC137416
Intermediate Similarity	0.8106	NPC477594
Intermediate Similarity	0.8106	NPC202225
Intermediate Similarity	0.8103	NPC29989
Intermediate Similarity	0.8103	NPC69332
Intermediate Similarity	0.8103	NPC70843
Intermediate Similarity	0.8103	NPC95178
Intermediate Similarity	0.8103	NPC21594
Intermediate Similarity	0.8102	NPC477207
Intermediate Similarity	0.8099	NPC322197
Intermediate Similarity	0.8087	NPC327811
Intermediate Similarity	0.8087	NPC254965
Intermediate Similarity	0.8083	NPC715
Intermediate Similarity	0.807	NPC472585
Intermediate Similarity	0.8067	NPC471188
Intermediate Similarity	0.8062	NPC193203
Intermediate Similarity	0.806	NPC471152
Intermediate Similarity	0.806	NPC36868
Intermediate Similarity	0.8053	NPC280869
Intermediate Similarity	0.8053	NPC92730
Intermediate Similarity	0.8051	NPC88141
Intermediate Similarity	0.8051	NPC58865
Intermediate Similarity	0.8049	NPC471671
Intermediate Similarity	0.8049	NPC469609
Intermediate Similarity	0.8049	NPC154030
Intermediate Similarity	0.8047	NPC15837
Intermediate Similarity	0.8047	NPC3224
Intermediate Similarity	0.8045	NPC153088
Intermediate Similarity	0.8036	NPC202986
Intermediate Similarity	0.8034	NPC320439
Intermediate Similarity	0.8033	NPC469663
Intermediate Similarity	0.8033	NPC325646
Intermediate Similarity	0.8033	NPC92
Intermediate Similarity	0.8033	NPC28951
Intermediate Similarity	0.8033	NPC477453
Intermediate Similarity	0.8033	NPC141001
Intermediate Similarity	0.8033	NPC471936
Intermediate Similarity	0.8031	NPC164014
Intermediate Similarity	0.803	NPC476282
Intermediate Similarity	0.803	NPC4170
Intermediate Similarity	0.803	NPC111845
Intermediate Similarity	0.803	NPC49742
Intermediate Similarity	0.8017	NPC117115
Intermediate Similarity	0.8017	NPC471534
Intermediate Similarity	0.8016	NPC297057
Intermediate Similarity	0.8016	NPC478058
Intermediate Similarity	0.8015	NPC291001
Intermediate Similarity	0.8015	NPC244699
Intermediate Similarity	0.8015	NPC18798
Intermediate Similarity	0.8	NPC5014
Intermediate Similarity	0.8	NPC114333
Intermediate Similarity	0.8	NPC50615
Intermediate Similarity	0.8	NPC234548
Intermediate Similarity	0.8	NPC157284
Intermediate Similarity	0.8	NPC42384
Intermediate Similarity	0.8	NPC473779
Intermediate Similarity	0.8	NPC297797
Intermediate Similarity	0.8	NPC469857
Intermediate Similarity	0.8	NPC473479
Intermediate Similarity	0.8	NPC245760
Intermediate Similarity	0.8	NPC46242

Drug Structure

NPD2932 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6774 -2.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.4501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3529 -0.9664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6754 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8382 0.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -2.9023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5153 -1.4506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -0.9669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -0.9674 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8384 0.4837 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 5.0291 -2.9015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4837 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5124 -2.0634 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 4 15 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 16 1 0 0 0 0 16 18 1 6 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 1 1 6 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB02187
ChEMBL	CHEMBL323533
IUPHAR/BPS
PharmaGKB
KEGG Drug	D04041
PubChem CID
ChEBI	42309
CAS Number	474-86-2

Drug Properties

Molecular Weight	268.15
ALogP	0.4881
MLogP	3.22
XLogP	2.964
HDA	1
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0