NPASS drugs

Drug Information

Drug ID:	NPD3019
Drug Name:	Estrone
Molecular Formula:	C18H22O2
Canonical SMILES:	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
Standard InCHI:	InChI=1S/C18H22O2/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,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
Standard InCHIKey:	DNXHEGUUPJUMQT-CBZIJGRNSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3019

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	1541
0.3-0.4	4138
0.4-0.5	7642
0.5-0.6	7132
0.6-0.7	7465
0.7-0.8	1460
0.8-0.85	150
0.85-0.9	33
0.9-0.95	11
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	1.0	NPC190501
High Similarity	1.0	NPC318552
High Similarity	0.9561	NPC79933
High Similarity	0.9561	NPC31296
High Similarity	0.9561	NPC258366
High Similarity	0.9561	NPC473974
High Similarity	0.9407	NPC15127
High Similarity	0.9391	NPC42657
High Similarity	0.9333	NPC262936
High Similarity	0.9333	NPC30491
High Similarity	0.9231	NPC21216
High Similarity	0.9231	NPC259703
High Similarity	0.9231	NPC32322
High Similarity	0.9196	NPC322753
High Similarity	0.9076	NPC176208
High Similarity	0.9	NPC198014
High Similarity	0.9	NPC471187
High Similarity	0.8992	NPC253627
High Similarity	0.8992	NPC249340
High Similarity	0.8992	NPC162935
High Similarity	0.8992	NPC154696
High Similarity	0.8934	NPC269598
High Similarity	0.8926	NPC181334
High Similarity	0.8917	NPC11250
High Similarity	0.8908	NPC241001
High Similarity	0.8852	NPC87985
High Similarity	0.8814	NPC48342
High Similarity	0.8814	NPC164649
High Similarity	0.8761	NPC11554
High Similarity	0.876	NPC121168
High Similarity	0.872	NPC276238
High Similarity	0.871	NPC78364
High Similarity	0.871	NPC176130
High Similarity	0.871	NPC69424
High Similarity	0.871	NPC84672
High Similarity	0.8699	NPC137750
High Similarity	0.8667	NPC99734
High Similarity	0.8629	NPC71610
High Similarity	0.8609	NPC141782
High Similarity	0.8605	NPC252343
High Similarity	0.8595	NPC328504
High Similarity	0.856	NPC72667
High Similarity	0.8559	NPC469719
High Similarity	0.8534	NPC176279
High Similarity	0.8534	NPC260323
High Similarity	0.8525	NPC142198
High Similarity	0.8525	NPC77569
High Similarity	0.8512	NPC478121
High Similarity	0.8504	NPC108129
High Similarity	0.85	NPC328694
Intermediate Similarity	0.8487	NPC154511
Intermediate Similarity	0.8487	NPC474387
Intermediate Similarity	0.8487	NPC247858
Intermediate Similarity	0.8487	NPC137496
Intermediate Similarity	0.8487	NPC474358
Intermediate Similarity	0.8487	NPC257540
Intermediate Similarity	0.848	NPC254492
Intermediate Similarity	0.8475	NPC195922
Intermediate Similarity	0.8475	NPC268160
Intermediate Similarity	0.8468	NPC199273
Intermediate Similarity	0.8462	NPC250323
Intermediate Similarity	0.8448	NPC13482
Intermediate Similarity	0.8443	NPC164852
Intermediate Similarity	0.8438	NPC471851
Intermediate Similarity	0.8425	NPC171460
Intermediate Similarity	0.8425	NPC303910
Intermediate Similarity	0.8407	NPC261573
Intermediate Similarity	0.8407	NPC8931
Intermediate Similarity	0.8407	NPC120693
Intermediate Similarity	0.8403	NPC35797
Intermediate Similarity	0.8403	NPC192948
Intermediate Similarity	0.8403	NPC147179
Intermediate Similarity	0.8376	NPC77772
Intermediate Similarity	0.8376	NPC95716
Intermediate Similarity	0.8374	NPC120545
Intermediate Similarity	0.8348	NPC228737
Intermediate Similarity	0.8346	NPC96024
Intermediate Similarity	0.8333	NPC308828
Intermediate Similarity	0.8333	NPC219112
Intermediate Similarity	0.8333	NPC308311
Intermediate Similarity	0.8333	NPC471924
Intermediate Similarity	0.8333	NPC38893
Intermediate Similarity	0.8333	NPC471668
Intermediate Similarity	0.8333	NPC471928
Intermediate Similarity	0.8333	NPC477137
Intermediate Similarity	0.8333	NPC471925
Intermediate Similarity	0.8321	NPC477596
Intermediate Similarity	0.832	NPC474766
Intermediate Similarity	0.8308	NPC477139
Intermediate Similarity	0.8308	NPC78307
Intermediate Similarity	0.8306	NPC91478
Intermediate Similarity	0.8306	NPC321402
Intermediate Similarity	0.8305	NPC46940
Intermediate Similarity	0.8305	NPC286222
Intermediate Similarity	0.8295	NPC476847
Intermediate Similarity	0.8293	NPC190971
Intermediate Similarity	0.8293	NPC474175
Intermediate Similarity	0.8281	NPC206028
Intermediate Similarity	0.8264	NPC304510
Intermediate Similarity	0.8264	NPC172219
Intermediate Similarity	0.8264	NPC16030
Intermediate Similarity	0.8264	NPC471926
Intermediate Similarity	0.8264	NPC477136
Intermediate Similarity	0.8261	NPC188677
Intermediate Similarity	0.8254	NPC137416
Intermediate Similarity	0.8244	NPC202225
Intermediate Similarity	0.8244	NPC477594
Intermediate Similarity	0.8235	NPC715
Intermediate Similarity	0.8231	NPC165612
Intermediate Similarity	0.822	NPC470770
Intermediate Similarity	0.822	NPC471188
Intermediate Similarity	0.822	NPC266937
Intermediate Similarity	0.8211	NPC68339
Intermediate Similarity	0.8203	NPC3009
Intermediate Similarity	0.8197	NPC469609
Intermediate Similarity	0.8197	NPC471671
Intermediate Similarity	0.819	NPC151477
Intermediate Similarity	0.8182	NPC92
Intermediate Similarity	0.8182	NPC141001
Intermediate Similarity	0.8182	NPC469663
Intermediate Similarity	0.8182	NPC153088
Intermediate Similarity	0.8182	NPC43353
Intermediate Similarity	0.8175	NPC75432
Intermediate Similarity	0.8168	NPC475346
Intermediate Similarity	0.8168	NPC111845
Intermediate Similarity	0.8168	NPC18982
Intermediate Similarity	0.8168	NPC49742
Intermediate Similarity	0.8168	NPC475627
Intermediate Similarity	0.8168	NPC475457
Intermediate Similarity	0.8167	NPC471534
Intermediate Similarity	0.8162	NPC477209
Intermediate Similarity	0.816	NPC164947
Intermediate Similarity	0.816	NPC282577
Intermediate Similarity	0.8154	NPC291001
Intermediate Similarity	0.8154	NPC243305
Intermediate Similarity	0.8151	NPC62867
Intermediate Similarity	0.8151	NPC177962
Intermediate Similarity	0.8142	NPC211885
Intermediate Similarity	0.814	NPC25736
Intermediate Similarity	0.814	NPC131684
Intermediate Similarity	0.8136	NPC475002
Intermediate Similarity	0.8136	NPC95126
Intermediate Similarity	0.8134	NPC234548
Intermediate Similarity	0.8134	NPC248287
Intermediate Similarity	0.813	NPC126002
Intermediate Similarity	0.813	NPC469644
Intermediate Similarity	0.813	NPC93071
Intermediate Similarity	0.8125	NPC260000
Intermediate Similarity	0.8125	NPC471530
Intermediate Similarity	0.812	NPC193358
Intermediate Similarity	0.8103	NPC29989
Intermediate Similarity	0.8103	NPC69332
Intermediate Similarity	0.8103	NPC70843
Intermediate Similarity	0.8103	NPC95178
Intermediate Similarity	0.8102	NPC477207
Intermediate Similarity	0.8099	NPC322197
Intermediate Similarity	0.8095	NPC273683
Intermediate Similarity	0.8087	NPC327811
Intermediate Similarity	0.8087	NPC254965
Intermediate Similarity	0.808	NPC475166
Intermediate Similarity	0.807	NPC472585
Intermediate Similarity	0.8065	NPC260832
Intermediate Similarity	0.8065	NPC135467
Intermediate Similarity	0.8062	NPC48248
Intermediate Similarity	0.8062	NPC229894
Intermediate Similarity	0.806	NPC477592
Intermediate Similarity	0.806	NPC471152
Intermediate Similarity	0.806	NPC475957
Intermediate Similarity	0.8053	NPC280869
Intermediate Similarity	0.8053	NPC92730
Intermediate Similarity	0.8051	NPC58865
Intermediate Similarity	0.8051	NPC88141
Intermediate Similarity	0.8047	NPC471935
Intermediate Similarity	0.8047	NPC471929
Intermediate Similarity	0.8047	NPC471930
Intermediate Similarity	0.8045	NPC103082
Intermediate Similarity	0.8036	NPC202986
Intermediate Similarity	0.8034	NPC320439
Intermediate Similarity	0.8033	NPC33900
Intermediate Similarity	0.8033	NPC477453
Intermediate Similarity	0.8031	NPC164014
Intermediate Similarity	0.8031	NPC471927
Intermediate Similarity	0.8031	NPC173978
Intermediate Similarity	0.803	NPC476282
Intermediate Similarity	0.803	NPC138472
Intermediate Similarity	0.8017	NPC117115
Intermediate Similarity	0.8016	NPC297057
Intermediate Similarity	0.8016	NPC478058
Intermediate Similarity	0.8016	NPC300274
Intermediate Similarity	0.8015	NPC72669
Intermediate Similarity	0.8015	NPC474517
Intermediate Similarity	0.8015	NPC18798
Intermediate Similarity	0.8	NPC99731
Intermediate Similarity	0.8	NPC117899
Intermediate Similarity	0.8	NPC469680
Intermediate Similarity	0.8	NPC469681
Intermediate Similarity	0.8	NPC477593
Intermediate Similarity	0.8	NPC231717
Intermediate Similarity	0.8	NPC228425
Intermediate Similarity	0.8	NPC471974

Drug Structure

NPD3019 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 2 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 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 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	DAP001020
DrugBank	DB00655
ChEMBL	CHEMBL1405
IUPHAR/BPS	2818
PharmaGKB	PA449512
KEGG Drug	D00067
PubChem CID	5870
ChEBI	17263
CAS Number	53-16-7

Drug Properties

Molecular Weight	270.16
ALogP	0.0998
MLogP	3.22
XLogP	4.039
HDA	1
HBD	1
Rotatable Bonds	2
TPSA	37.3
RO5 Violation	0