NPASS drugs

Drug Information

Drug ID:	NPD6663
Drug Name:	Estradiol Cypionate
Molecular Formula:	C26H36O3
Canonical SMILES:	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1
Standard InCHI:	InChI=1S/C26H36O3/c1-26-15-14-21-20-10-8-19(27)16-18(20)7-9-22(21)23(26)11-12-24(26)29-25(28)13-6-17-4-2-3-5-17/h8,10,16-17,21-24,27H,2-7,9,11-15H2,1H3/t21-,22-,23+,24+,26+/m1/s1
Standard InCHIKey:	UOACKFBJUYNSLK-XRKIENNPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6663

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	190
0.1-0.2	916
0.2-0.3	1491
0.3-0.4	3059
0.4-0.5	6973
0.5-0.6	8513
0.6-0.7	8355
0.7-0.8	1284
0.8-0.85	87
0.85-0.9	22
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	0.8952	NPC42657
High Similarity	0.8915	NPC30491
High Similarity	0.8915	NPC262936
High Similarity	0.888	NPC190501
High Similarity	0.888	NPC318552
High Similarity	0.8837	NPC269598
High Similarity	0.8779	NPC288290
High Similarity	0.872	NPC48342
High Similarity	0.872	NPC164649
High Similarity	0.8672	NPC121168
High Similarity	0.8651	NPC31296
High Similarity	0.8651	NPC258366
High Similarity	0.8651	NPC79933
High Similarity	0.8651	NPC473974
High Similarity	0.8615	NPC137416
High Similarity	0.8613	NPC234548
High Similarity	0.8613	NPC248287
High Similarity	0.8594	NPC249340
High Similarity	0.8594	NPC162935
High Similarity	0.8527	NPC478058
High Similarity	0.8516	NPC241001
High Similarity	0.8516	NPC328504
Intermediate Similarity	0.845	NPC253627
Intermediate Similarity	0.845	NPC77569
Intermediate Similarity	0.845	NPC142198
Intermediate Similarity	0.8438	NPC478121
Intermediate Similarity	0.8397	NPC181334
Intermediate Similarity	0.8397	NPC15127
Intermediate Similarity	0.8394	NPC173569
Intermediate Similarity	0.8394	NPC472804
Intermediate Similarity	0.8394	NPC477874
Intermediate Similarity	0.8385	NPC11250
Intermediate Similarity	0.8382	NPC49742
Intermediate Similarity	0.8358	NPC131684
Intermediate Similarity	0.8333	NPC249817
Intermediate Similarity	0.8333	NPC476699
Intermediate Similarity	0.8333	NPC87985
Intermediate Similarity	0.8322	NPC66894
Intermediate Similarity	0.8322	NPC8102
Intermediate Similarity	0.8321	NPC471187
Intermediate Similarity	0.8321	NPC198014
Intermediate Similarity	0.831	NPC477207
Intermediate Similarity	0.8306	NPC322753
Intermediate Similarity	0.8295	NPC68339
Intermediate Similarity	0.8276	NPC477206
Intermediate Similarity	0.8273	NPC22676
Intermediate Similarity	0.8273	NPC216940
Intermediate Similarity	0.8273	NPC471152
Intermediate Similarity	0.8273	NPC475482
Intermediate Similarity	0.8273	NPC198621
Intermediate Similarity	0.8268	NPC154511
Intermediate Similarity	0.8268	NPC247858
Intermediate Similarity	0.8268	NPC137496
Intermediate Similarity	0.8268	NPC474358
Intermediate Similarity	0.8268	NPC257540
Intermediate Similarity	0.8268	NPC474387
Intermediate Similarity	0.8261	NPC279463
Intermediate Similarity	0.8258	NPC265413
Intermediate Similarity	0.8258	NPC10154
Intermediate Similarity	0.8248	NPC475627
Intermediate Similarity	0.8248	NPC475346
Intermediate Similarity	0.8248	NPC18982
Intermediate Similarity	0.8248	NPC475457
Intermediate Similarity	0.8244	NPC321402
Intermediate Similarity	0.8231	NPC32322
Intermediate Similarity	0.8231	NPC21216
Intermediate Similarity	0.8231	NPC259703
Intermediate Similarity	0.8203	NPC76308
Intermediate Similarity	0.8203	NPC325295
Intermediate Similarity	0.8195	NPC137750
Intermediate Similarity	0.8188	NPC11266
Intermediate Similarity	0.8188	NPC194970
Intermediate Similarity	0.8169	NPC272907
Intermediate Similarity	0.8169	NPC2681
Intermediate Similarity	0.8154	NPC99734
Intermediate Similarity	0.8143	NPC477592
Intermediate Similarity	0.814	NPC328694
Intermediate Similarity	0.8134	NPC471929
Intermediate Similarity	0.8134	NPC471935
Intermediate Similarity	0.8134	NPC471930
Intermediate Similarity	0.8116	NPC476282
Intermediate Similarity	0.8112	NPC469447
Intermediate Similarity	0.8112	NPC477873
Intermediate Similarity	0.8106	NPC176208
Intermediate Similarity	0.8099	NPC472801
Intermediate Similarity	0.8099	NPC172311
Intermediate Similarity	0.8099	NPC27518
Intermediate Similarity	0.8099	NPC3218
Intermediate Similarity	0.8099	NPC304110
Intermediate Similarity	0.8092	NPC164852
Intermediate Similarity	0.8088	NPC86257
Intermediate Similarity	0.8085	NPC477593
Intermediate Similarity	0.8065	NPC31274
Intermediate Similarity	0.8062	NPC471926
Intermediate Similarity	0.8058	NPC477594
Intermediate Similarity	0.8047	NPC147179
Intermediate Similarity	0.8043	NPC165612
Intermediate Similarity	0.8042	NPC477595
Intermediate Similarity	0.803	NPC154696
Intermediate Similarity	0.803	NPC475166
Intermediate Similarity	0.8027	NPC279442
Intermediate Similarity	0.8015	NPC135467
Intermediate Similarity	0.8015	NPC260832
Intermediate Similarity	0.8014	NPC477208
Intermediate Similarity	0.8013	NPC10945
Intermediate Similarity	0.8	NPC71610
Intermediate Similarity	0.8	NPC252343
Intermediate Similarity	0.8	NPC53520
Intermediate Similarity	0.8	NPC477596
Intermediate Similarity	0.7986	NPC477209
Intermediate Similarity	0.7985	NPC474532
Intermediate Similarity	0.7984	NPC471925
Intermediate Similarity	0.7984	NPC38893
Intermediate Similarity	0.7984	NPC308828
Intermediate Similarity	0.7984	NPC308311
Intermediate Similarity	0.7984	NPC471928
Intermediate Similarity	0.7984	NPC471924
Intermediate Similarity	0.7984	NPC477137
Intermediate Similarity	0.7984	NPC219112
Intermediate Similarity	0.7972	NPC29599
Intermediate Similarity	0.7972	NPC473612
Intermediate Similarity	0.7971	NPC476847
Intermediate Similarity	0.7971	NPC258073
Intermediate Similarity	0.7971	NPC243305
Intermediate Similarity	0.7969	NPC268160
Intermediate Similarity	0.7956	NPC30174
Intermediate Similarity	0.7933	NPC205392
Intermediate Similarity	0.7933	NPC105942
Intermediate Similarity	0.7931	NPC25491
Intermediate Similarity	0.7929	NPC471913
Intermediate Similarity	0.7923	NPC45794
Intermediate Similarity	0.7923	NPC477136
Intermediate Similarity	0.792	NPC11554
Intermediate Similarity	0.7919	NPC261659
Intermediate Similarity	0.7917	NPC35212
Intermediate Similarity	0.7907	NPC192948
Intermediate Similarity	0.7907	NPC35797
Intermediate Similarity	0.7905	NPC253591
Intermediate Similarity	0.7891	NPC472936
Intermediate Similarity	0.7891	NPC472937
Intermediate Similarity	0.7891	NPC472938
Intermediate Similarity	0.7883	NPC229894
Intermediate Similarity	0.7879	NPC133389
Intermediate Similarity	0.7879	NPC234337
Intermediate Similarity	0.7879	NPC183339
Intermediate Similarity	0.7877	NPC126707
Intermediate Similarity	0.7872	NPC43353
Intermediate Similarity	0.7863	NPC471671
Intermediate Similarity	0.7863	NPC469609
Intermediate Similarity	0.7862	NPC310621
Intermediate Similarity	0.7862	NPC252133
Intermediate Similarity	0.7857	NPC78307
Intermediate Similarity	0.7846	NPC92
Intermediate Similarity	0.7846	NPC469663
Intermediate Similarity	0.7842	NPC18798
Intermediate Similarity	0.7842	NPC471851
Intermediate Similarity	0.7838	NPC5568
Intermediate Similarity	0.7832	NPC116742
Intermediate Similarity	0.7832	NPC139243
Intermediate Similarity	0.7826	NPC276238
Intermediate Similarity	0.7826	NPC117899
Intermediate Similarity	0.7812	NPC228425
Intermediate Similarity	0.781	NPC69424
Intermediate Similarity	0.781	NPC84672
Intermediate Similarity	0.781	NPC78364
Intermediate Similarity	0.781	NPC176130
Intermediate Similarity	0.7808	NPC474599
Intermediate Similarity	0.7803	NPC469644
Intermediate Similarity	0.7801	NPC213122
Intermediate Similarity	0.7795	NPC95126
Intermediate Similarity	0.7795	NPC141782
Intermediate Similarity	0.7795	NPC475002
Intermediate Similarity	0.7786	NPC304510
Intermediate Similarity	0.7786	NPC172219
Intermediate Similarity	0.7786	NPC321502
Intermediate Similarity	0.7778	NPC470616
Intermediate Similarity	0.7778	NPC470617
Intermediate Similarity	0.7778	NPC79372
Intermediate Similarity	0.777	NPC191899
Intermediate Similarity	0.777	NPC246229
Intermediate Similarity	0.777	NPC72915
Intermediate Similarity	0.777	NPC249425
Intermediate Similarity	0.7769	NPC469719
Intermediate Similarity	0.7761	NPC369
Intermediate Similarity	0.7761	NPC293831
Intermediate Similarity	0.7755	NPC19862
Intermediate Similarity	0.7755	NPC271607
Intermediate Similarity	0.7755	NPC280717
Intermediate Similarity	0.7755	NPC235195
Intermediate Similarity	0.7754	NPC193203
Intermediate Similarity	0.7754	NPC3009
Intermediate Similarity	0.7746	NPC103082
Intermediate Similarity	0.774	NPC235557
Intermediate Similarity	0.7734	NPC260323
Intermediate Similarity	0.7734	NPC176279
Intermediate Similarity	0.7734	NPC471188
Intermediate Similarity	0.7733	NPC472939
Intermediate Similarity	0.773	NPC477139
Intermediate Similarity	0.7724	NPC470035
Intermediate Similarity	0.7721	NPC474766

Drug Structure

NPD6663 OpenBabel08211710072D 30 34 0 0 1 0 0 0 0 0999 V2000 -0.8781 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -1.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3252 -2.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2429 -0.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -1.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 2.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 -0.4889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 2.4459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -1.4666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 -0.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 1.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 1.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 0.9788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2356 2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5415 1.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6942 0.9788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6941 0.0003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8468 -0.4889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8473 -0.4892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2260 -0.8207 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 5.0824 2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -1.6914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6939 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 3.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 17 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 10 20 2 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 14 1 6 0 0 0 21 22 1 0 0 0 0 22 9 1 1 0 0 0 22 23 1 0 0 0 0 23 26 1 6 0 0 0 24 26 1 6 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 1 1 6 0 0 0 27 30 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	396.27
ALogP	-0.1812
MLogP	3.99
XLogP	8.083
HDA	2
HBD	1
Rotatable Bonds	7
TPSA	46.53
RO5 Violation	1