NPASS drugs

Drug Information

Drug ID:	NPD4140
Drug Name:	Estradiol Acetate
Molecular Formula:	C20H26O3
Canonical SMILES:	CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
Standard InCHIKey:	FHXBMXJMKMWVRG-SLHNCBLASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4140

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	191
0.1-0.2	1066
0.2-0.3	1848
0.3-0.4	3952
0.4-0.5	7996
0.5-0.6	5028
0.6-0.7	8740
0.7-0.8	2021
0.8-0.85	43
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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	0.9077	NPC249425
High Similarity	0.8531	NPC95990
High Similarity	0.8519	NPC321502
High Similarity	0.8504	NPC164649
High Similarity	0.8504	NPC48342
Intermediate Similarity	0.8496	NPC176590
Intermediate Similarity	0.8492	NPC33900
Intermediate Similarity	0.8462	NPC152946
Intermediate Similarity	0.837	NPC196193
Intermediate Similarity	0.8321	NPC476332
Intermediate Similarity	0.8321	NPC473464
Intermediate Similarity	0.8308	NPC328504
Intermediate Similarity	0.8298	NPC138149
Intermediate Similarity	0.8296	NPC288290
Intermediate Similarity	0.8284	NPC186889
Intermediate Similarity	0.8271	NPC4286
Intermediate Similarity	0.8271	NPC76119
Intermediate Similarity	0.8244	NPC142198
Intermediate Similarity	0.8244	NPC77569
Intermediate Similarity	0.8239	NPC20631
Intermediate Similarity	0.8239	NPC93640
Intermediate Similarity	0.8227	NPC221134
Intermediate Similarity	0.8214	NPC131198
Intermediate Similarity	0.8209	NPC128321
Intermediate Similarity	0.8194	NPC235195
Intermediate Similarity	0.8194	NPC280717
Intermediate Similarity	0.8194	NPC271607
Intermediate Similarity	0.8194	NPC19862
Intermediate Similarity	0.8138	NPC471608
Intermediate Similarity	0.8129	NPC11266
Intermediate Similarity	0.8116	NPC85595
Intermediate Similarity	0.8095	NPC273358
Intermediate Similarity	0.8095	NPC298647
Intermediate Similarity	0.806	NPC10154
Intermediate Similarity	0.806	NPC265413
Intermediate Similarity	0.8045	NPC478058
Intermediate Similarity	0.8045	NPC321402
Intermediate Similarity	0.8043	NPC153019
Intermediate Similarity	0.8028	NPC76032
Intermediate Similarity	0.8028	NPC265335
Intermediate Similarity	0.8028	NPC132723
Intermediate Similarity	0.8027	NPC96930
Intermediate Similarity	0.8027	NPC32017
Intermediate Similarity	0.8015	NPC30491
Intermediate Similarity	0.8015	NPC262936
Intermediate Similarity	0.8014	NPC476699
Intermediate Similarity	0.8	NPC327694
Intermediate Similarity	0.8	NPC213122
Intermediate Similarity	0.7986	NPC27578
Intermediate Similarity	0.7986	NPC289624
Intermediate Similarity	0.7973	NPC292206
Intermediate Similarity	0.7973	NPC146388
Intermediate Similarity	0.7971	NPC475102
Intermediate Similarity	0.7958	NPC306365
Intermediate Similarity	0.7956	NPC223912
Intermediate Similarity	0.7955	NPC260832
Intermediate Similarity	0.7955	NPC103916
Intermediate Similarity	0.7955	NPC135467
Intermediate Similarity	0.7955	NPC68339
Intermediate Similarity	0.7953	NPC322753
Intermediate Similarity	0.7949	NPC318472
Intermediate Similarity	0.7943	NPC252343
Intermediate Similarity	0.7931	NPC470273
Intermediate Similarity	0.7929	NPC211352
Intermediate Similarity	0.7926	NPC111088
Intermediate Similarity	0.7926	NPC474532
Intermediate Similarity	0.7926	NPC248557
Intermediate Similarity	0.7923	NPC474358
Intermediate Similarity	0.7923	NPC137496
Intermediate Similarity	0.7923	NPC474387
Intermediate Similarity	0.7923	NPC247858
Intermediate Similarity	0.7923	NPC257540
Intermediate Similarity	0.7923	NPC312105
Intermediate Similarity	0.7923	NPC154511
Intermediate Similarity	0.7919	NPC470619
Intermediate Similarity	0.7919	NPC470618
Intermediate Similarity	0.7919	NPC208785
Intermediate Similarity	0.7919	NPC145527
Intermediate Similarity	0.7917	NPC29599
Intermediate Similarity	0.7907	NPC235250
Intermediate Similarity	0.7902	NPC202260
Intermediate Similarity	0.7899	NPC86257
Intermediate Similarity	0.7891	NPC280760
Intermediate Similarity	0.7881	NPC469699
Intermediate Similarity	0.7881	NPC44606
Intermediate Similarity	0.7879	NPC234956
Intermediate Similarity	0.7879	NPC42657
Intermediate Similarity	0.7877	NPC474599
Intermediate Similarity	0.7867	NPC261659
Intermediate Similarity	0.7862	NPC35212
Intermediate Similarity	0.7852	NPC253591
Intermediate Similarity	0.7852	NPC470887
Intermediate Similarity	0.7847	NPC79372
Intermediate Similarity	0.7846	NPC147179
Intermediate Similarity	0.7836	NPC475839
Intermediate Similarity	0.7836	NPC475166
Intermediate Similarity	0.7826	NPC307050
Intermediate Similarity	0.7826	NPC277458
Intermediate Similarity	0.7826	NPC47288
Intermediate Similarity	0.7823	NPC307205
Intermediate Similarity	0.7821	NPC326278
Intermediate Similarity	0.782	NPC99734
Intermediate Similarity	0.782	NPC318552
Intermediate Similarity	0.782	NPC190501
Intermediate Similarity	0.7815	NPC476452
Intermediate Similarity	0.781	NPC269598
Intermediate Similarity	0.7808	NPC252133
Intermediate Similarity	0.7808	NPC310621
Intermediate Similarity	0.78	NPC146014
Intermediate Similarity	0.7794	NPC75432
Intermediate Similarity	0.7793	NPC155552
Intermediate Similarity	0.7793	NPC473612
Intermediate Similarity	0.7786	NPC308828
Intermediate Similarity	0.7786	NPC308311
Intermediate Similarity	0.7786	NPC258073
Intermediate Similarity	0.7786	NPC477137
Intermediate Similarity	0.7786	NPC38893
Intermediate Similarity	0.7786	NPC219112
Intermediate Similarity	0.7778	NPC234548
Intermediate Similarity	0.7778	NPC30462
Intermediate Similarity	0.7778	NPC116742
Intermediate Similarity	0.7778	NPC139243
Intermediate Similarity	0.7778	NPC150026
Intermediate Similarity	0.7778	NPC248287
Intermediate Similarity	0.777	NPC30174
Intermediate Similarity	0.7769	NPC268160
Intermediate Similarity	0.7763	NPC205392
Intermediate Similarity	0.7763	NPC105942
Intermediate Similarity	0.7762	NPC92932
Intermediate Similarity	0.7761	NPC322569
Intermediate Similarity	0.776	NPC473393
Intermediate Similarity	0.776	NPC470393
Intermediate Similarity	0.776	NPC473855
Intermediate Similarity	0.7746	NPC471942
Intermediate Similarity	0.7737	NPC137416
Intermediate Similarity	0.7737	NPC124030
Intermediate Similarity	0.7737	NPC81641
Intermediate Similarity	0.7737	NPC29008
Intermediate Similarity	0.7737	NPC228771
Intermediate Similarity	0.7737	NPC266705
Intermediate Similarity	0.773	NPC51262
Intermediate Similarity	0.7727	NPC477136
Intermediate Similarity	0.7727	NPC25648
Intermediate Similarity	0.7724	NPC472794
Intermediate Similarity	0.7724	NPC470617
Intermediate Similarity	0.7724	NPC473049
Intermediate Similarity	0.7724	NPC76312
Intermediate Similarity	0.7724	NPC470616
Intermediate Similarity	0.7718	NPC286038
Intermediate Similarity	0.7718	NPC20360
Intermediate Similarity	0.771	NPC35797
Intermediate Similarity	0.771	NPC192948
Intermediate Similarity	0.7708	NPC14697
Intermediate Similarity	0.7703	NPC290038
Intermediate Similarity	0.7703	NPC106126
Intermediate Similarity	0.7703	NPC108994
Intermediate Similarity	0.7698	NPC81261
Intermediate Similarity	0.7697	NPC48671
Intermediate Similarity	0.7692	NPC291119
Intermediate Similarity	0.7692	NPC161856
Intermediate Similarity	0.7692	NPC281169
Intermediate Similarity	0.7692	NPC51087
Intermediate Similarity	0.7687	NPC235557
Intermediate Similarity	0.7681	NPC470724
Intermediate Similarity	0.768	NPC38079
Intermediate Similarity	0.768	NPC108875
Intermediate Similarity	0.7676	NPC227719
Intermediate Similarity	0.7671	NPC472523
Intermediate Similarity	0.7669	NPC474040
Intermediate Similarity	0.7669	NPC471671
Intermediate Similarity	0.7669	NPC469609
Intermediate Similarity	0.7667	NPC66991
Intermediate Similarity	0.7656	NPC474272
Intermediate Similarity	0.7655	NPC182249
Intermediate Similarity	0.7652	NPC469663
Intermediate Similarity	0.7652	NPC92
Intermediate Similarity	0.7651	NPC475872
Intermediate Similarity	0.7647	NPC188997
Intermediate Similarity	0.7647	NPC121168
Intermediate Similarity	0.7643	NPC131684
Intermediate Similarity	0.7643	NPC206028
Intermediate Similarity	0.7639	NPC249817
Intermediate Similarity	0.7639	NPC307401
Intermediate Similarity	0.7639	NPC474610
Intermediate Similarity	0.7639	NPC120852
Intermediate Similarity	0.7635	NPC26045
Intermediate Similarity	0.7635	NPC96447
Intermediate Similarity	0.7635	NPC471876
Intermediate Similarity	0.7632	NPC118033
Intermediate Similarity	0.7632	NPC140133
Intermediate Similarity	0.763	NPC129176
Intermediate Similarity	0.7628	NPC472299
Intermediate Similarity	0.7626	NPC473993
Intermediate Similarity	0.7626	NPC471077
Intermediate Similarity	0.7626	NPC156298
Intermediate Similarity	0.7622	NPC67247
Intermediate Similarity	0.7622	NPC473107
Intermediate Similarity	0.7622	NPC27394
Intermediate Similarity	0.7619	NPC131971
Intermediate Similarity	0.7616	NPC471852

Drug Structure

NPD4140 OpenBabel08211704332D 24 27 0 0 1 0 0 0 0 0999 V2000 6.5115 -2.0731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -2.9169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 -1.4572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 -2.4308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -0.9711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 -0.9726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6848 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 0.4866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.9165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -2.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2115 -2.4299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 -1.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6851 -0.9716 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8428 -1.4582 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9721 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8425 0.4861 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 5.0529 -1.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 1.4578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0536 -2.9156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 2.1075 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 6 1 0 0 0 0 4 14 2 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 21 2 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 16 9 1 6 0 0 0 16 17 1 0 0 0 0 17 5 1 1 0 0 0 17 18 1 0 0 0 0 18 20 1 6 0 0 0 19 20 1 6 0 0 0 19 22 1 0 0 0 0 20 2 1 6 0 0 0 22 24 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	314.19
ALogP	-0.0908
MLogP	3.33
XLogP	5.386
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	46.53
RO5 Violation	1