NPASS drugs

Drug Information

Drug ID:	NPD4195
Drug Name:	Methandrostenolone
Molecular Formula:	C20H28O2
Canonical SMILES:	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C
Standard InCHI:	InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1
Standard InCHIKey:	XWALNWXLMVGSFR-HLXURNFRSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4195

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	92
0.1-0.2	834
0.2-0.3	3929
0.3-0.4	11764
0.4-0.5	5790
0.5-0.6	4458
0.6-0.7	3055
0.7-0.8	911
0.8-0.85	51
0.85-0.9	4
0.9-0.95	2
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	0.9221	NPC6434
High Similarity	0.9103	NPC193347
High Similarity	0.8875	NPC144258
High Similarity	0.8649	NPC475728
High Similarity	0.8642	NPC33913
High Similarity	0.8537	NPC29447
Intermediate Similarity	0.8415	NPC58841
Intermediate Similarity	0.8415	NPC472265
Intermediate Similarity	0.8415	NPC329043
Intermediate Similarity	0.8415	NPC321187
Intermediate Similarity	0.8415	NPC161423
Intermediate Similarity	0.8415	NPC227064
Intermediate Similarity	0.8375	NPC476809
Intermediate Similarity	0.8356	NPC92327
Intermediate Similarity	0.8353	NPC326627
Intermediate Similarity	0.8353	NPC262043
Intermediate Similarity	0.8353	NPC310010
Intermediate Similarity	0.8333	NPC93778
Intermediate Similarity	0.8312	NPC22134
Intermediate Similarity	0.8293	NPC477852
Intermediate Similarity	0.825	NPC215843
Intermediate Similarity	0.825	NPC170394
Intermediate Similarity	0.8243	NPC176107
Intermediate Similarity	0.8193	NPC85774
Intermediate Similarity	0.8193	NPC472480
Intermediate Similarity	0.8193	NPC82902
Intermediate Similarity	0.8193	NPC237712
Intermediate Similarity	0.8193	NPC214043
Intermediate Similarity	0.8171	NPC320514
Intermediate Similarity	0.8148	NPC472478
Intermediate Similarity	0.814	NPC477943
Intermediate Similarity	0.814	NPC2983
Intermediate Similarity	0.8125	NPC477522
Intermediate Similarity	0.8125	NPC477514
Intermediate Similarity	0.8118	NPC58063
Intermediate Similarity	0.8118	NPC136948
Intermediate Similarity	0.8101	NPC96319
Intermediate Similarity	0.8095	NPC22133
Intermediate Similarity	0.8095	NPC474218
Intermediate Similarity	0.8095	NPC469948
Intermediate Similarity	0.8068	NPC233118
Intermediate Similarity	0.8068	NPC474807
Intermediate Similarity	0.8049	NPC477372
Intermediate Similarity	0.8049	NPC147066
Intermediate Similarity	0.8046	NPC320026
Intermediate Similarity	0.8025	NPC1319
Intermediate Similarity	0.8	NPC474732
Intermediate Similarity	0.8	NPC472479
Intermediate Similarity	0.8	NPC327115
Intermediate Similarity	0.8	NPC155986
Intermediate Similarity	0.8	NPC474778
Intermediate Similarity	0.8	NPC318495
Intermediate Similarity	0.8	NPC469994
Intermediate Similarity	0.8	NPC31564
Intermediate Similarity	0.8	NPC198968
Intermediate Similarity	0.8	NPC474733
Intermediate Similarity	0.8	NPC145879
Intermediate Similarity	0.7976	NPC473246
Intermediate Similarity	0.7955	NPC475806
Intermediate Similarity	0.7955	NPC204341
Intermediate Similarity	0.7955	NPC272746
Intermediate Similarity	0.7935	NPC144956
Intermediate Similarity	0.7931	NPC76879
Intermediate Similarity	0.7927	NPC164840
Intermediate Similarity	0.7927	NPC26117
Intermediate Similarity	0.7927	NPC469637
Intermediate Similarity	0.7927	NPC241290
Intermediate Similarity	0.7927	NPC209944
Intermediate Similarity	0.7907	NPC136548
Intermediate Similarity	0.7907	NPC472482
Intermediate Similarity	0.7907	NPC472481
Intermediate Similarity	0.7907	NPC317590
Intermediate Similarity	0.7907	NPC472484
Intermediate Similarity	0.7907	NPC475740
Intermediate Similarity	0.7901	NPC275494
Intermediate Similarity	0.7901	NPC471409
Intermediate Similarity	0.7889	NPC472824
Intermediate Similarity	0.7882	NPC318390
Intermediate Similarity	0.7875	NPC107059
Intermediate Similarity	0.7875	NPC321016
Intermediate Similarity	0.7875	NPC129165
Intermediate Similarity	0.7875	NPC113733
Intermediate Similarity	0.7875	NPC134330
Intermediate Similarity	0.7875	NPC321381
Intermediate Similarity	0.7867	NPC176171
Intermediate Similarity	0.7865	NPC470923
Intermediate Similarity	0.7865	NPC474736
Intermediate Similarity	0.7865	NPC250575
Intermediate Similarity	0.7841	NPC171441
Intermediate Similarity	0.7831	NPC150506
Intermediate Similarity	0.7831	NPC201912
Intermediate Similarity	0.7831	NPC278459
Intermediate Similarity	0.7831	NPC264245
Intermediate Similarity	0.7831	NPC473217
Intermediate Similarity	0.7831	NPC38350
Intermediate Similarity	0.7831	NPC47761
Intermediate Similarity	0.7821	NPC54123
Intermediate Similarity	0.7816	NPC320665
Intermediate Similarity	0.7816	NPC472483
Intermediate Similarity	0.7816	NPC328539
Intermediate Similarity	0.7816	NPC328313
Intermediate Similarity	0.7805	NPC472490
Intermediate Similarity	0.7805	NPC477371
Intermediate Similarity	0.7805	NPC328714
Intermediate Similarity	0.7791	NPC222613
Intermediate Similarity	0.7791	NPC475022
Intermediate Similarity	0.7791	NPC118648
Intermediate Similarity	0.7778	NPC165711
Intermediate Similarity	0.7778	NPC111015
Intermediate Similarity	0.7778	NPC8993
Intermediate Similarity	0.7766	NPC87351
Intermediate Similarity	0.7765	NPC59453
Intermediate Similarity	0.7765	NPC221758
Intermediate Similarity	0.775	NPC304309
Intermediate Similarity	0.775	NPC471723
Intermediate Similarity	0.775	NPC257347
Intermediate Similarity	0.775	NPC28657
Intermediate Similarity	0.775	NPC134847
Intermediate Similarity	0.775	NPC22105
Intermediate Similarity	0.775	NPC136188
Intermediate Similarity	0.775	NPC230301
Intermediate Similarity	0.775	NPC141071
Intermediate Similarity	0.775	NPC288035
Intermediate Similarity	0.775	NPC251435
Intermediate Similarity	0.775	NPC162742
Intermediate Similarity	0.775	NPC285893
Intermediate Similarity	0.7738	NPC100297
Intermediate Similarity	0.7738	NPC151519
Intermediate Similarity	0.7738	NPC470614
Intermediate Similarity	0.7738	NPC49964
Intermediate Similarity	0.7738	NPC260956
Intermediate Similarity	0.7738	NPC1272
Intermediate Similarity	0.7738	NPC302661
Intermediate Similarity	0.7738	NPC238991
Intermediate Similarity	0.7727	NPC472240
Intermediate Similarity	0.7727	NPC186688
Intermediate Similarity	0.7727	NPC472475
Intermediate Similarity	0.7727	NPC309603
Intermediate Similarity	0.7727	NPC26959
Intermediate Similarity	0.7727	NPC305039
Intermediate Similarity	0.7727	NPC472477
Intermediate Similarity	0.7727	NPC146554
Intermediate Similarity	0.7727	NPC1015
Intermediate Similarity	0.7727	NPC262858
Intermediate Similarity	0.7727	NPC119416
Intermediate Similarity	0.7727	NPC473999
Intermediate Similarity	0.7727	NPC31985
Intermediate Similarity	0.7727	NPC268406
Intermediate Similarity	0.7722	NPC474228
Intermediate Similarity	0.7722	NPC303613
Intermediate Similarity	0.7722	NPC251705
Intermediate Similarity	0.7722	NPC474140
Intermediate Similarity	0.7717	NPC18509
Intermediate Similarity	0.7711	NPC234193
Intermediate Similarity	0.7711	NPC2482
Intermediate Similarity	0.7711	NPC108955
Intermediate Similarity	0.7701	NPC90652
Intermediate Similarity	0.7701	NPC89747
Intermediate Similarity	0.7701	NPC475772
Intermediate Similarity	0.7692	NPC2634
Intermediate Similarity	0.7692	NPC171395
Intermediate Similarity	0.7692	NPC307176
Intermediate Similarity	0.7692	NPC251929
Intermediate Similarity	0.7692	NPC265782
Intermediate Similarity	0.7684	NPC311612
Intermediate Similarity	0.7683	NPC82635
Intermediate Similarity	0.7683	NPC285761
Intermediate Similarity	0.7683	NPC18603
Intermediate Similarity	0.7683	NPC474216
Intermediate Similarity	0.7683	NPC189485
Intermediate Similarity	0.7683	NPC307965
Intermediate Similarity	0.7683	NPC473943
Intermediate Similarity	0.7683	NPC87604
Intermediate Similarity	0.7683	NPC76931
Intermediate Similarity	0.7674	NPC474189
Intermediate Similarity	0.7674	NPC470574
Intermediate Similarity	0.7674	NPC469993
Intermediate Similarity	0.7674	NPC474349
Intermediate Similarity	0.7674	NPC323765
Intermediate Similarity	0.7674	NPC474537
Intermediate Similarity	0.7674	NPC471224
Intermediate Similarity	0.7671	NPC135648
Intermediate Similarity	0.7662	NPC160209
Intermediate Similarity	0.7654	NPC474463
Intermediate Similarity	0.7654	NPC189883
Intermediate Similarity	0.7654	NPC69408
Intermediate Similarity	0.7654	NPC247325
Intermediate Similarity	0.7654	NPC300324
Intermediate Similarity	0.7654	NPC240604
Intermediate Similarity	0.7654	NPC244488
Intermediate Similarity	0.7654	NPC470362
Intermediate Similarity	0.7647	NPC69279
Intermediate Similarity	0.7647	NPC477818
Intermediate Similarity	0.7647	NPC83569
Intermediate Similarity	0.7647	NPC472492
Intermediate Similarity	0.7647	NPC470015
Intermediate Similarity	0.7647	NPC477373
Intermediate Similarity	0.7647	NPC168188
Intermediate Similarity	0.764	NPC48010
Intermediate Similarity	0.764	NPC126993

Drug Structure

NPD4195 OpenBabel08211704332D 23 26 0 0 1 0 0 0 0 0999 V2000 3.3524 -0.9310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 0.5192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -3.3854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 -2.9018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0276 -1.9333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5142 -0.4831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8364 -1.4511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -1.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8367 -0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -3.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -2.9014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0279 -2.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -1.9342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5145 -1.4502 0.0000 C 0 0 1 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 3.3527 -1.9337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8382 -0.4836 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 5.8965 -3.4019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 0.4831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7565 0.1841 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 17 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 13 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 15 5 1 1 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 18 1 1 6 0 0 0 19 20 1 1 0 0 0 20 3 1 1 0 0 0 20 22 1 0 0 0 0 22 23 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	300.21
ALogP	1.274
MLogP	3.44
XLogP	4.52
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	37.3
RO5 Violation	0