NPASS drugs

Drug Information

Drug ID:	NPD3617
Drug Name:	Formestane
Molecular Formula:	C19H26O3
Canonical SMILES:	O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C
Standard InCHI:	InChI=1S/C19H26O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,22H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
Standard InCHIKey:	OSVMTWJCGUFAOD-KZQROQTASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3617

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	101
0.1-0.2	891
0.2-0.3	4119
0.3-0.4	11079
0.4-0.5	6167
0.5-0.6	4753
0.6-0.7	2742
0.7-0.8	922
0.8-0.85	95
0.85-0.9	18
0.9-0.95	3
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	0.92	NPC476808
High Similarity	0.9189	NPC92080
High Similarity	0.9079	NPC192329
High Similarity	0.8987	NPC237712
High Similarity	0.8987	NPC144258
High Similarity	0.8961	NPC18955
High Similarity	0.8947	NPC30321
High Similarity	0.8765	NPC327115
High Similarity	0.8734	NPC193347
High Similarity	0.8718	NPC108955
High Similarity	0.8625	NPC53733
High Similarity	0.8625	NPC105803
High Similarity	0.8608	NPC55869
High Similarity	0.8519	NPC321187
High Similarity	0.8519	NPC329043
High Similarity	0.8519	NPC161423
High Similarity	0.8519	NPC58841
High Similarity	0.8519	NPC227064
High Similarity	0.8519	NPC214043
High Similarity	0.8519	NPC85774
High Similarity	0.85	NPC320514
Intermediate Similarity	0.8452	NPC310010
Intermediate Similarity	0.8452	NPC326627
Intermediate Similarity	0.8415	NPC6185
Intermediate Similarity	0.8415	NPC469948
Intermediate Similarity	0.8415	NPC474680
Intermediate Similarity	0.8415	NPC241512
Intermediate Similarity	0.8415	NPC29447
Intermediate Similarity	0.84	NPC144627
Intermediate Similarity	0.8375	NPC225515
Intermediate Similarity	0.8375	NPC147066
Intermediate Similarity	0.8375	NPC477372
Intermediate Similarity	0.8354	NPC215843
Intermediate Similarity	0.8333	NPC165711
Intermediate Similarity	0.8313	NPC31564
Intermediate Similarity	0.8313	NPC145879
Intermediate Similarity	0.8313	NPC474733
Intermediate Similarity	0.8313	NPC20688
Intermediate Similarity	0.8313	NPC474732
Intermediate Similarity	0.8313	NPC51014
Intermediate Similarity	0.8313	NPC474778
Intermediate Similarity	0.8312	NPC175079
Intermediate Similarity	0.8293	NPC473246
Intermediate Similarity	0.8272	NPC103486
Intermediate Similarity	0.8272	NPC469325
Intermediate Similarity	0.8272	NPC151519
Intermediate Similarity	0.8256	NPC185936
Intermediate Similarity	0.8256	NPC168027
Intermediate Similarity	0.825	NPC2482
Intermediate Similarity	0.825	NPC472478
Intermediate Similarity	0.825	NPC476809
Intermediate Similarity	0.8228	NPC23778
Intermediate Similarity	0.8228	NPC189485
Intermediate Similarity	0.8214	NPC93778
Intermediate Similarity	0.8214	NPC475740
Intermediate Similarity	0.8214	NPC58063
Intermediate Similarity	0.8214	NPC136948
Intermediate Similarity	0.8193	NPC473038
Intermediate Similarity	0.8193	NPC470574
Intermediate Similarity	0.8193	NPC132228
Intermediate Similarity	0.8193	NPC197823
Intermediate Similarity	0.8193	NPC8518
Intermediate Similarity	0.8193	NPC263997
Intermediate Similarity	0.8171	NPC168188
Intermediate Similarity	0.8171	NPC470015
Intermediate Similarity	0.8161	NPC233118
Intermediate Similarity	0.8148	NPC121984
Intermediate Similarity	0.8148	NPC201912
Intermediate Similarity	0.8148	NPC150506
Intermediate Similarity	0.8148	NPC278459
Intermediate Similarity	0.8148	NPC38350
Intermediate Similarity	0.8148	NPC471898
Intermediate Similarity	0.814	NPC129913
Intermediate Similarity	0.8133	NPC139397
Intermediate Similarity	0.8125	NPC472490
Intermediate Similarity	0.8125	NPC477371
Intermediate Similarity	0.8125	NPC27817
Intermediate Similarity	0.8118	NPC328539
Intermediate Similarity	0.8101	NPC476811
Intermediate Similarity	0.8095	NPC94666
Intermediate Similarity	0.8095	NPC72133
Intermediate Similarity	0.8072	NPC221758
Intermediate Similarity	0.8072	NPC59453
Intermediate Similarity	0.8072	NPC472480
Intermediate Similarity	0.8072	NPC209882
Intermediate Similarity	0.8072	NPC82902
Intermediate Similarity	0.8068	NPC196485
Intermediate Similarity	0.8068	NPC245972
Intermediate Similarity	0.8049	NPC260956
Intermediate Similarity	0.8026	NPC260040
Intermediate Similarity	0.8026	NPC251929
Intermediate Similarity	0.8026	NPC265782
Intermediate Similarity	0.8026	NPC2634
Intermediate Similarity	0.8026	NPC307176
Intermediate Similarity	0.8025	NPC469637
Intermediate Similarity	0.8023	NPC474245
Intermediate Similarity	0.8023	NPC477943
Intermediate Similarity	0.8023	NPC68148
Intermediate Similarity	0.8023	NPC31985
Intermediate Similarity	0.8023	NPC65615
Intermediate Similarity	0.8023	NPC262043
Intermediate Similarity	0.8023	NPC112454
Intermediate Similarity	0.8023	NPC473999
Intermediate Similarity	0.8023	NPC186688
Intermediate Similarity	0.8023	NPC268406
Intermediate Similarity	0.8023	NPC26959
Intermediate Similarity	0.8023	NPC76879
Intermediate Similarity	0.8023	NPC309603
Intermediate Similarity	0.8023	NPC1015
Intermediate Similarity	0.8	NPC220930
Intermediate Similarity	0.8	NPC136548
Intermediate Similarity	0.8	NPC471409
Intermediate Similarity	0.8	NPC272039
Intermediate Similarity	0.8	NPC99909
Intermediate Similarity	0.8	NPC469996
Intermediate Similarity	0.8	NPC275494
Intermediate Similarity	0.7978	NPC280725
Intermediate Similarity	0.7976	NPC123319
Intermediate Similarity	0.7976	NPC469993
Intermediate Similarity	0.7976	NPC474218
Intermediate Similarity	0.7976	NPC471224
Intermediate Similarity	0.7976	NPC94531
Intermediate Similarity	0.7976	NPC311702
Intermediate Similarity	0.7975	NPC180886
Intermediate Similarity	0.7975	NPC1254
Intermediate Similarity	0.7955	NPC12722
Intermediate Similarity	0.7952	NPC69279
Intermediate Similarity	0.7952	NPC472492
Intermediate Similarity	0.7952	NPC83569
Intermediate Similarity	0.7949	NPC470299
Intermediate Similarity	0.7931	NPC474209
Intermediate Similarity	0.7931	NPC475823
Intermediate Similarity	0.7931	NPC252737
Intermediate Similarity	0.7931	NPC48010
Intermediate Similarity	0.7927	NPC474085
Intermediate Similarity	0.7927	NPC44963
Intermediate Similarity	0.7927	NPC472684
Intermediate Similarity	0.7927	NPC473217
Intermediate Similarity	0.7922	NPC54123
Intermediate Similarity	0.7907	NPC131470
Intermediate Similarity	0.7907	NPC307298
Intermediate Similarity	0.7907	NPC143767
Intermediate Similarity	0.7907	NPC471722
Intermediate Similarity	0.7907	NPC230387
Intermediate Similarity	0.7901	NPC475681
Intermediate Similarity	0.7901	NPC474113
Intermediate Similarity	0.7889	NPC192428
Intermediate Similarity	0.7882	NPC229717
Intermediate Similarity	0.7882	NPC472479
Intermediate Similarity	0.7882	NPC471737
Intermediate Similarity	0.7882	NPC475022
Intermediate Similarity	0.7882	NPC222613
Intermediate Similarity	0.7882	NPC118648
Intermediate Similarity	0.7882	NPC469994
Intermediate Similarity	0.7875	NPC106078
Intermediate Similarity	0.7875	NPC471035
Intermediate Similarity	0.7875	NPC257666
Intermediate Similarity	0.7875	NPC212661
Intermediate Similarity	0.7875	NPC266193
Intermediate Similarity	0.7875	NPC472300
Intermediate Similarity	0.7857	NPC472265
Intermediate Similarity	0.7857	NPC96095
Intermediate Similarity	0.7848	NPC192540
Intermediate Similarity	0.7848	NPC469803
Intermediate Similarity	0.7848	NPC279666
Intermediate Similarity	0.7841	NPC473998
Intermediate Similarity	0.7841	NPC272746
Intermediate Similarity	0.7841	NPC174167
Intermediate Similarity	0.7841	NPC475806
Intermediate Similarity	0.7841	NPC470036
Intermediate Similarity	0.7831	NPC238991
Intermediate Similarity	0.7831	NPC100297
Intermediate Similarity	0.7831	NPC302661
Intermediate Similarity	0.7831	NPC48362
Intermediate Similarity	0.7831	NPC133391
Intermediate Similarity	0.7821	NPC303613
Intermediate Similarity	0.7821	NPC474228
Intermediate Similarity	0.7816	NPC77263
Intermediate Similarity	0.7816	NPC86319
Intermediate Similarity	0.7816	NPC122116
Intermediate Similarity	0.7816	NPC250592
Intermediate Similarity	0.7816	NPC119416
Intermediate Similarity	0.7816	NPC275740
Intermediate Similarity	0.7816	NPC305039
Intermediate Similarity	0.7805	NPC26139
Intermediate Similarity	0.7805	NPC287063
Intermediate Similarity	0.7805	NPC279667
Intermediate Similarity	0.7802	NPC18509
Intermediate Similarity	0.7792	NPC282593
Intermediate Similarity	0.7792	NPC159577
Intermediate Similarity	0.7792	NPC35734
Intermediate Similarity	0.7792	NPC163020
Intermediate Similarity	0.7791	NPC472484
Intermediate Similarity	0.7791	NPC472481
Intermediate Similarity	0.7791	NPC96496
Intermediate Similarity	0.7791	NPC141292
Intermediate Similarity	0.7791	NPC317590
Intermediate Similarity	0.7791	NPC90652
Intermediate Similarity	0.7791	NPC472482
Intermediate Similarity	0.7778	NPC82635

Drug Structure

NPD3617 OpenBabel08211703112D 23 26 0 0 1 0 0 0 0 0999 V2000 2.5141 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 -0.9675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1892 -1.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 0.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 -1.4506 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6763 -0.9665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5147 -2.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1895 -2.4172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8381 0.4836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -2.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -1.4501 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 5.0581 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 1.4863 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -3.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1906 -4.3514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 10 18 1 0 0 0 0 11 3 1 1 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 6 0 0 0 13 18 1 6 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004204
DrugBank	DB08905
ChEMBL	CHEMBL132530
IUPHAR/BPS
PharmaGKB
KEGG Drug	D07260
PubChem CID	11273
ChEBI	75172
CAS Number	566-48-3

Drug Properties

Molecular Weight	302.19
ALogP	0.3748
MLogP	3.22
XLogP	2.954
HDA	3
HBD	1
Rotatable Bonds	3
TPSA	54.37
RO5 Violation	0