NPASS drugs

Drug Information

Drug ID:	NPD6273
Drug Name:	Estradiol Benzoate
Molecular Formula:	C25H28O3
Canonical SMILES:	O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
Standard InCHI:	InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1
Standard InCHIKey:	UYIFTLBWAOGQBI-BZDYCCQFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6273

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	229
0.1-0.2	1120
0.2-0.3	1770
0.3-0.4	3620
0.4-0.5	7663
0.5-0.6	5168
0.6-0.7	7493
0.7-0.8	3753
0.8-0.85	72
0.85-0.9	2
0.9-0.95	0
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	0.8562	NPC44606
High Similarity	0.8562	NPC476191
Intermediate Similarity	0.8497	NPC48671
Intermediate Similarity	0.8493	NPC202260
Intermediate Similarity	0.84	NPC290038
Intermediate Similarity	0.8355	NPC478163
Intermediate Similarity	0.8312	NPC140133
Intermediate Similarity	0.8301	NPC95526
Intermediate Similarity	0.8301	NPC146388
Intermediate Similarity	0.8301	NPC279442
Intermediate Similarity	0.8291	NPC472299
Intermediate Similarity	0.8289	NPC286038
Intermediate Similarity	0.8243	NPC234548
Intermediate Similarity	0.8243	NPC248287
Intermediate Similarity	0.8235	NPC66991
Intermediate Similarity	0.8231	NPC307401
Intermediate Similarity	0.8217	NPC478161
Intermediate Similarity	0.8217	NPC478159
Intermediate Similarity	0.8205	NPC205392
Intermediate Similarity	0.8205	NPC105942
Intermediate Similarity	0.8194	NPC72915
Intermediate Similarity	0.8194	NPC249425
Intermediate Similarity	0.8176	NPC4950
Intermediate Similarity	0.8165	NPC7059
Intermediate Similarity	0.8165	NPC469507
Intermediate Similarity	0.816	NPC177362
Intermediate Similarity	0.8158	NPC247221
Intermediate Similarity	0.8148	NPC41689
Intermediate Similarity	0.8146	NPC470273
Intermediate Similarity	0.8129	NPC146014
Intermediate Similarity	0.8129	NPC472298
Intermediate Similarity	0.8125	NPC79571
Intermediate Similarity	0.8121	NPC265335
Intermediate Similarity	0.8113	NPC123153
Intermediate Similarity	0.811	NPC266545
Intermediate Similarity	0.811	NPC202428
Intermediate Similarity	0.8108	NPC249817
Intermediate Similarity	0.8098	NPC200726
Intermediate Similarity	0.8077	NPC118033
Intermediate Similarity	0.8063	NPC218818
Intermediate Similarity	0.8063	NPC8389
Intermediate Similarity	0.8063	NPC239118
Intermediate Similarity	0.8054	NPC475482
Intermediate Similarity	0.8054	NPC216940
Intermediate Similarity	0.8054	NPC22676
Intermediate Similarity	0.8054	NPC198621
Intermediate Similarity	0.8042	NPC473220
Intermediate Similarity	0.8042	NPC470753
Intermediate Similarity	0.8041	NPC173569
Intermediate Similarity	0.8041	NPC477874
Intermediate Similarity	0.8039	NPC235195
Intermediate Similarity	0.8039	NPC19862
Intermediate Similarity	0.8037	NPC310572
Intermediate Similarity	0.8028	NPC111088
Intermediate Similarity	0.8027	NPC203486
Intermediate Similarity	0.8027	NPC126516
Intermediate Similarity	0.8027	NPC48929
Intermediate Similarity	0.8025	NPC121615
Intermediate Similarity	0.8025	NPC473773
Intermediate Similarity	0.8025	NPC475579
Intermediate Similarity	0.8025	NPC294511
Intermediate Similarity	0.8014	NPC125153
Intermediate Similarity	0.8014	NPC164295
Intermediate Similarity	0.8013	NPC155552
Intermediate Similarity	0.8013	NPC261322
Intermediate Similarity	0.8013	NPC212257
Intermediate Similarity	0.8013	NPC138149
Intermediate Similarity	0.8013	NPC51181
Intermediate Similarity	0.8013	NPC473499
Intermediate Similarity	0.8	NPC477483
Intermediate Similarity	0.8	NPC474611
Intermediate Similarity	0.8	NPC158542
Intermediate Similarity	0.8	NPC93666
Intermediate Similarity	0.8	NPC325032
Intermediate Similarity	0.7987	NPC8102
Intermediate Similarity	0.7987	NPC471670
Intermediate Similarity	0.7987	NPC66894
Intermediate Similarity	0.7974	NPC158871
Intermediate Similarity	0.7974	NPC474599
Intermediate Similarity	0.7973	NPC11266
Intermediate Similarity	0.7973	NPC213122
Intermediate Similarity	0.7972	NPC137416
Intermediate Similarity	0.7972	NPC470765
Intermediate Similarity	0.7962	NPC475311
Intermediate Similarity	0.7962	NPC473680
Intermediate Similarity	0.7962	NPC473579
Intermediate Similarity	0.7962	NPC475454
Intermediate Similarity	0.7961	NPC20631
Intermediate Similarity	0.7961	NPC93640
Intermediate Similarity	0.7961	NPC263337
Intermediate Similarity	0.7949	NPC273358
Intermediate Similarity	0.7949	NPC298647
Intermediate Similarity	0.7947	NPC79372
Intermediate Similarity	0.7925	NPC25351
Intermediate Similarity	0.7922	NPC280717
Intermediate Similarity	0.7922	NPC271607
Intermediate Similarity	0.7922	NPC260152
Intermediate Similarity	0.7917	NPC177925
Intermediate Similarity	0.7908	NPC477209
Intermediate Similarity	0.7905	NPC329913
Intermediate Similarity	0.7898	NPC228842
Intermediate Similarity	0.7898	NPC327962
Intermediate Similarity	0.7898	NPC474305
Intermediate Similarity	0.7895	NPC472801
Intermediate Similarity	0.7895	NPC304110
Intermediate Similarity	0.7895	NPC29599
Intermediate Similarity	0.7895	NPC27518
Intermediate Similarity	0.7891	NPC239134
Intermediate Similarity	0.7885	NPC95990
Intermediate Similarity	0.7885	NPC32017
Intermediate Similarity	0.7885	NPC96930
Intermediate Similarity	0.7885	NPC478018
Intermediate Similarity	0.7879	NPC255787
Intermediate Similarity	0.7877	NPC288290
Intermediate Similarity	0.7866	NPC277618
Intermediate Similarity	0.7866	NPC308156
Intermediate Similarity	0.7866	NPC327694
Intermediate Similarity	0.7862	NPC30491
Intermediate Similarity	0.7862	NPC262936
Intermediate Similarity	0.7862	NPC428300
Intermediate Similarity	0.7862	NPC10429
Intermediate Similarity	0.7857	NPC471876
Intermediate Similarity	0.7857	NPC3732
Intermediate Similarity	0.7857	NPC472840
Intermediate Similarity	0.7857	NPC478164
Intermediate Similarity	0.7853	NPC216916
Intermediate Similarity	0.7848	NPC261659
Intermediate Similarity	0.7847	NPC275576
Intermediate Similarity	0.7847	NPC138139
Intermediate Similarity	0.7847	NPC46536
Intermediate Similarity	0.7838	NPC183103
Intermediate Similarity	0.7834	NPC290695
Intermediate Similarity	0.7834	NPC474306
Intermediate Similarity	0.7834	NPC253591
Intermediate Similarity	0.7834	NPC106524
Intermediate Similarity	0.7834	NPC292206
Intermediate Similarity	0.7834	NPC475848
Intermediate Similarity	0.7831	NPC118086
Intermediate Similarity	0.7831	NPC472660
Intermediate Similarity	0.7829	NPC221134
Intermediate Similarity	0.7829	NPC76312
Intermediate Similarity	0.7826	NPC194499
Intermediate Similarity	0.7826	NPC304692
Intermediate Similarity	0.7823	NPC61788
Intermediate Similarity	0.7823	NPC475102
Intermediate Similarity	0.7821	NPC216755
Intermediate Similarity	0.7821	NPC71821
Intermediate Similarity	0.7821	NPC477208
Intermediate Similarity	0.7818	NPC318472
Intermediate Similarity	0.7815	NPC471542
Intermediate Similarity	0.7815	NPC471152
Intermediate Similarity	0.7815	NPC131198
Intermediate Similarity	0.7815	NPC477592
Intermediate Similarity	0.7812	NPC179170
Intermediate Similarity	0.7806	NPC53520
Intermediate Similarity	0.7806	NPC56731
Intermediate Similarity	0.7805	NPC473022
Intermediate Similarity	0.7805	NPC326278
Intermediate Similarity	0.7805	NPC249070
Intermediate Similarity	0.78	NPC89504
Intermediate Similarity	0.78	NPC95485
Intermediate Similarity	0.78	NPC88065
Intermediate Similarity	0.78	NPC252343
Intermediate Similarity	0.7799	NPC477276
Intermediate Similarity	0.7793	NPC169913
Intermediate Similarity	0.7792	NPC176030
Intermediate Similarity	0.7792	NPC141817
Intermediate Similarity	0.7792	NPC169214
Intermediate Similarity	0.7792	NPC229218
Intermediate Similarity	0.7792	NPC477873
Intermediate Similarity	0.7792	NPC192597
Intermediate Similarity	0.7792	NPC469447
Intermediate Similarity	0.7791	NPC472618
Intermediate Similarity	0.7785	NPC470619
Intermediate Similarity	0.7785	NPC475627
Intermediate Similarity	0.7785	NPC18982
Intermediate Similarity	0.7785	NPC475457
Intermediate Similarity	0.7785	NPC470618
Intermediate Similarity	0.7785	NPC475346
Intermediate Similarity	0.7785	NPC470406
Intermediate Similarity	0.7785	NPC145527
Intermediate Similarity	0.7785	NPC208785
Intermediate Similarity	0.7784	NPC475237
Intermediate Similarity	0.7784	NPC475641
Intermediate Similarity	0.7778	NPC172311
Intermediate Similarity	0.7778	NPC89630
Intermediate Similarity	0.7778	NPC472823
Intermediate Similarity	0.7771	NPC162751
Intermediate Similarity	0.7771	NPC296558
Intermediate Similarity	0.7771	NPC17101
Intermediate Similarity	0.7771	NPC52161
Intermediate Similarity	0.7771	NPC142863
Intermediate Similarity	0.7771	NPC125465
Intermediate Similarity	0.7771	NPC291742
Intermediate Similarity	0.7771	NPC77903
Intermediate Similarity	0.777	NPC196979
Intermediate Similarity	0.777	NPC470976
Intermediate Similarity	0.777	NPC279596
Intermediate Similarity	0.777	NPC470977
Intermediate Similarity	0.7764	NPC3898

Drug Structure

NPD6273 OpenBabel08211709092D 29 33 0 0 1 0 0 0 0 0999 V2000 -0.0003 1.0131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4646 -3.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6186 -4.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4642 -2.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7722 -3.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6178 -2.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 -2.9318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3864 -0.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6919 -0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6933 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8465 0.4890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3869 -2.9313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7717 -2.9297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -2.4427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2329 -2.4422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -0.9765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8471 -1.4656 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0003 -0.9770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8468 0.4886 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9253 -2.4415 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 -0.8474 1.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9249 -1.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -2.9304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.6677 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 18 28 1 0 0 0 0 19 20 1 0 0 0 0 20 13 1 6 0 0 0 20 21 1 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 22 25 1 6 0 0 0 23 25 1 6 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 1 1 6 0 0 0 26 29 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	376.20
ALogP	-0.1007
MLogP	3.88
XLogP	8.132
HDA	2
HBD	1
Rotatable Bonds	5
TPSA	46.53
RO5 Violation	1