NPASS drugs

Drug Information

Drug ID:	NPD4693
Drug Name:	Ethisterone
Molecular Formula:	C21H28O2
Canonical SMILES:	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
Standard InCHI:	InChI=1S/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,13,16-18,23H,5-12H2,2-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Standard InCHIKey:	CHNXZKVNWQUJIB-CEGNMAFCSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4693

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	120
0.1-0.2	906
0.2-0.3	4002
0.3-0.4	11289
0.4-0.5	5891
0.5-0.6	4760
0.6-0.7	2863
0.7-0.8	960
0.8-0.85	77
0.85-0.9	19
0.9-0.95	2
0.95-1	1

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	0.95	NPC193347
High Similarity	0.9268	NPC144258
High Similarity	0.9136	NPC150506
High Similarity	0.8837	NPC320665
High Similarity	0.881	NPC321187
High Similarity	0.881	NPC329043
High Similarity	0.881	NPC161423
High Similarity	0.881	NPC58841
High Similarity	0.881	NPC227064
High Similarity	0.8736	NPC326627
High Similarity	0.8736	NPC26959
High Similarity	0.8736	NPC310010
High Similarity	0.8736	NPC268406
High Similarity	0.8659	NPC215843
High Similarity	0.8588	NPC85774
High Similarity	0.8588	NPC82902
High Similarity	0.8588	NPC237712
High Similarity	0.8588	NPC214043
High Similarity	0.8588	NPC472480
High Similarity	0.8571	NPC320514
High Similarity	0.8523	NPC477943
High Similarity	0.8506	NPC136948
Intermediate Similarity	0.8488	NPC29447
Intermediate Similarity	0.8488	NPC469948
Intermediate Similarity	0.8488	NPC474218
Intermediate Similarity	0.8471	NPC477852
Intermediate Similarity	0.8452	NPC147066
Intermediate Similarity	0.8452	NPC477372
Intermediate Similarity	0.8444	NPC233118
Intermediate Similarity	0.8391	NPC31564
Intermediate Similarity	0.8391	NPC469994
Intermediate Similarity	0.8391	NPC145879
Intermediate Similarity	0.8391	NPC327115
Intermediate Similarity	0.8391	NPC474733
Intermediate Similarity	0.8391	NPC474732
Intermediate Similarity	0.8391	NPC474778
Intermediate Similarity	0.8372	NPC473246
Intermediate Similarity	0.8333	NPC472478
Intermediate Similarity	0.8333	NPC476809
Intermediate Similarity	0.8315	NPC76879
Intermediate Similarity	0.8315	NPC262043
Intermediate Similarity	0.8315	NPC2983
Intermediate Similarity	0.8295	NPC317590
Intermediate Similarity	0.8295	NPC93778
Intermediate Similarity	0.8295	NPC472481
Intermediate Similarity	0.8295	NPC472482
Intermediate Similarity	0.8295	NPC58063
Intermediate Similarity	0.8295	NPC475740
Intermediate Similarity	0.8295	NPC472484
Intermediate Similarity	0.8235	NPC201912
Intermediate Similarity	0.8235	NPC38350
Intermediate Similarity	0.8222	NPC171441
Intermediate Similarity	0.8222	NPC320026
Intermediate Similarity	0.8214	NPC477371
Intermediate Similarity	0.8202	NPC328539
Intermediate Similarity	0.8202	NPC328313
Intermediate Similarity	0.8202	NPC472483
Intermediate Similarity	0.8193	NPC165711
Intermediate Similarity	0.8182	NPC472479
Intermediate Similarity	0.8161	NPC59453
Intermediate Similarity	0.8161	NPC221758
Intermediate Similarity	0.8152	NPC111015
Intermediate Similarity	0.814	NPC260956
Intermediate Similarity	0.814	NPC151519
Intermediate Similarity	0.8132	NPC475806
Intermediate Similarity	0.8125	NPC307176
Intermediate Similarity	0.8118	NPC2482
Intermediate Similarity	0.8111	NPC305039
Intermediate Similarity	0.8111	NPC186688
Intermediate Similarity	0.8111	NPC309603
Intermediate Similarity	0.8111	NPC1015
Intermediate Similarity	0.8111	NPC31985
Intermediate Similarity	0.8111	NPC473999
Intermediate Similarity	0.8095	NPC471409
Intermediate Similarity	0.8095	NPC275494
Intermediate Similarity	0.809	NPC136548
Intermediate Similarity	0.809	NPC90652
Intermediate Similarity	0.8085	NPC18509
Intermediate Similarity	0.8068	NPC470574
Intermediate Similarity	0.8068	NPC471224
Intermediate Similarity	0.8068	NPC323765
Intermediate Similarity	0.8046	NPC168188
Intermediate Similarity	0.8046	NPC470015
Intermediate Similarity	0.8046	NPC69279
Intermediate Similarity	0.8046	NPC477373
Intermediate Similarity	0.8046	NPC472492
Intermediate Similarity	0.8046	NPC83569
Intermediate Similarity	0.8043	NPC250575
Intermediate Similarity	0.8043	NPC474807
Intermediate Similarity	0.8023	NPC471898
Intermediate Similarity	0.8023	NPC473217
Intermediate Similarity	0.8023	NPC278459
Intermediate Similarity	0.8023	NPC6434
Intermediate Similarity	0.8023	NPC121984
Intermediate Similarity	0.8022	NPC48010
Intermediate Similarity	0.8	NPC139397
Intermediate Similarity	0.8	NPC472490
Intermediate Similarity	0.8	NPC471722
Intermediate Similarity	0.8	NPC470417
Intermediate Similarity	0.7978	NPC195640
Intermediate Similarity	0.7978	NPC118648
Intermediate Similarity	0.7978	NPC473168
Intermediate Similarity	0.7978	NPC72133
Intermediate Similarity	0.7978	NPC222613
Intermediate Similarity	0.7978	NPC475022
Intermediate Similarity	0.7978	NPC51014
Intermediate Similarity	0.7978	NPC20688
Intermediate Similarity	0.7976	NPC266193
Intermediate Similarity	0.7976	NPC257666
Intermediate Similarity	0.7957	NPC8993
Intermediate Similarity	0.7955	NPC472265
Intermediate Similarity	0.7952	NPC251435
Intermediate Similarity	0.7935	NPC185936
Intermediate Similarity	0.7935	NPC204341
Intermediate Similarity	0.7935	NPC154101
Intermediate Similarity	0.7935	NPC473998
Intermediate Similarity	0.7935	NPC272746
Intermediate Similarity	0.7935	NPC168027
Intermediate Similarity	0.7931	NPC133391
Intermediate Similarity	0.7927	NPC303613
Intermediate Similarity	0.7927	NPC474228
Intermediate Similarity	0.7917	NPC154072
Intermediate Similarity	0.7917	NPC144956
Intermediate Similarity	0.7912	NPC119416
Intermediate Similarity	0.7912	NPC474245
Intermediate Similarity	0.7912	NPC275740
Intermediate Similarity	0.7912	NPC472475
Intermediate Similarity	0.7912	NPC476733
Intermediate Similarity	0.7912	NPC472477
Intermediate Similarity	0.7912	NPC215029
Intermediate Similarity	0.7912	NPC86319
Intermediate Similarity	0.7912	NPC32830
Intermediate Similarity	0.7907	NPC469637
Intermediate Similarity	0.7907	NPC108955
Intermediate Similarity	0.7901	NPC35734
Intermediate Similarity	0.7901	NPC260040
Intermediate Similarity	0.7901	NPC2634
Intermediate Similarity	0.7901	NPC265782
Intermediate Similarity	0.7901	NPC159577
Intermediate Similarity	0.7901	NPC282593
Intermediate Similarity	0.7901	NPC251929
Intermediate Similarity	0.7889	NPC96496
Intermediate Similarity	0.7882	NPC469996
Intermediate Similarity	0.7882	NPC189485
Intermediate Similarity	0.7882	NPC82635
Intermediate Similarity	0.7882	NPC476808
Intermediate Similarity	0.7872	NPC472824
Intermediate Similarity	0.7872	NPC271195
Intermediate Similarity	0.7872	NPC472932
Intermediate Similarity	0.7865	NPC94531
Intermediate Similarity	0.7865	NPC311702
Intermediate Similarity	0.7865	NPC474083
Intermediate Similarity	0.7865	NPC123319
Intermediate Similarity	0.7857	NPC180886
Intermediate Similarity	0.7849	NPC475255
Intermediate Similarity	0.7849	NPC474736
Intermediate Similarity	0.7841	NPC53733
Intermediate Similarity	0.7826	NPC69622
Intermediate Similarity	0.7826	NPC126993
Intermediate Similarity	0.7826	NPC85173
Intermediate Similarity	0.7826	NPC472476
Intermediate Similarity	0.7826	NPC191684
Intermediate Similarity	0.7826	NPC129913
Intermediate Similarity	0.7816	NPC55869
Intermediate Similarity	0.7805	NPC54123
Intermediate Similarity	0.7805	NPC115023
Intermediate Similarity	0.7805	NPC144627
Intermediate Similarity	0.7802	NPC117122
Intermediate Similarity	0.7802	NPC143767
Intermediate Similarity	0.7802	NPC193360
Intermediate Similarity	0.7802	NPC131470
Intermediate Similarity	0.7791	NPC170394
Intermediate Similarity	0.7791	NPC158846
Intermediate Similarity	0.7791	NPC231431
Intermediate Similarity	0.7789	NPC49371
Intermediate Similarity	0.7778	NPC89077
Intermediate Similarity	0.7778	NPC472869
Intermediate Similarity	0.7778	NPC472491
Intermediate Similarity	0.7778	NPC472494
Intermediate Similarity	0.7778	NPC155011
Intermediate Similarity	0.7778	NPC472488
Intermediate Similarity	0.7766	NPC245972
Intermediate Similarity	0.7766	NPC196485
Intermediate Similarity	0.7765	NPC212661
Intermediate Similarity	0.7765	NPC66105
Intermediate Similarity	0.7765	NPC472300
Intermediate Similarity	0.7765	NPC106078
Intermediate Similarity	0.7765	NPC471035
Intermediate Similarity	0.7755	NPC477915
Intermediate Similarity	0.7755	NPC22388
Intermediate Similarity	0.7755	NPC87351
Intermediate Similarity	0.7753	NPC96095
Intermediate Similarity	0.7753	NPC476412
Intermediate Similarity	0.7753	NPC33913
Intermediate Similarity	0.7753	NPC164577
Intermediate Similarity	0.7742	NPC131872
Intermediate Similarity	0.7742	NPC19114
Intermediate Similarity	0.7742	NPC262870
Intermediate Similarity	0.7738	NPC192540
Intermediate Similarity	0.7738	NPC279666

Drug Structure

NPD4693 OpenBabel08211705262D 24 27 0 0 1 0 0 0 0 0999 V2000 -0.7208 1.6176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 0.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 0.9693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 -3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 -2.9097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0411 -1.9385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.4844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2013 -1.4536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -3.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0414 -2.9087 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 -1.9394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5213 -1.4541 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8407 -1.4545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3617 -1.9389 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8404 -0.4849 0.0000 C 0 0 2 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 5.9097 -3.4097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 0.4844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 0.1846 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 3 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 16 6 1 1 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 6 0 0 0 18 20 1 6 0 0 0 19 2 1 6 0 0 0 20 21 1 1 0 0 0 21 4 1 1 0 0 0 21 23 1 0 0 0 0 23 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	312.21
ALogP	1.3355
MLogP	3.55
XLogP	3.656
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0