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:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4195

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	81603
0.1-0.2	118097
0.2-0.3	11576
0.3-0.4	288
0.4-0.5	93
0.5-0.6	61
0.6-0.7	14
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7692	NPC62180
Remote Similarity	0.6557	NPC556139
Remote Similarity	0.6557	NPC586278
Remote Similarity	0.6296	NPC6434
Remote Similarity	0.6154	NPC92327
Remote Similarity	0.6154	NPC517186
Remote Similarity	0.6111	NPC161007
Remote Similarity	0.6102	NPC514694
Remote Similarity	0.6102	NPC541410
Remote Similarity	0.6102	NPC587395
Remote Similarity	0.6038	NPC54123
Remote Similarity	0.6038	NPC518947
Remote Similarity	0.6038	NPC605505
Remote Similarity	0.6034	NPC542231
Remote Similarity	0.6	NPC530366
Remote Similarity	0.5893	NPC121810
Remote Similarity	0.5833	NPC537955
Remote Similarity	0.5818	NPC72209
Remote Similarity	0.5789	NPC176107
Remote Similarity	0.5789	NPC58528
Remote Similarity	0.5789	NPC511571
Remote Similarity	0.5789	NPC531127
Remote Similarity	0.5738	NPC552684
Remote Similarity	0.5714	NPC474807
Remote Similarity	0.5714	NPC210886
Remote Similarity	0.5714	NPC571082
Remote Similarity	0.5714	NPC586201
Remote Similarity	0.569	NPC116593
Remote Similarity	0.569	NPC105197
Remote Similarity	0.569	NPC493478
Remote Similarity	0.569	NPC505127
Remote Similarity	0.569	NPC554747
Remote Similarity	0.5667	NPC334061
Remote Similarity	0.5667	NPC530777
Remote Similarity	0.5667	NPC611819
Remote Similarity	0.5614	NPC6378
Remote Similarity	0.5614	NPC503752
Remote Similarity	0.5614	NPC507404
Remote Similarity	0.5614	NPC591648
Remote Similarity	0.5593	NPC545333
Remote Similarity	0.5574	NPC45780
Remote Similarity	0.5574	NPC192421
Remote Similarity	0.5517	NPC505796
Remote Similarity	0.55	NPC474463
Remote Similarity	0.55	NPC108897
Remote Similarity	0.5484	NPC504941
Remote Similarity	0.5424	NPC253034
Remote Similarity	0.5424	NPC289049
Remote Similarity	0.5397	NPC504467
Remote Similarity	0.5385	NPC518129
Remote Similarity	0.5333	NPC526948
Remote Similarity	0.5323	NPC71375
Remote Similarity	0.5323	NPC306286
Remote Similarity	0.5323	NPC532491
Remote Similarity	0.5323	NPC555825
Remote Similarity	0.5312	NPC255309
Remote Similarity	0.5312	NPC470923
Remote Similarity	0.5312	NPC188083
Remote Similarity	0.5246	NPC493084
Remote Similarity	0.5231	NPC44063
Remote Similarity	0.5231	NPC235800
Remote Similarity	0.5231	NPC503524
Remote Similarity	0.5231	NPC611921
Remote Similarity	0.5172	NPC144258
Remote Similarity	0.5172	NPC611417
Remote Similarity	0.5161	NPC513202
Remote Similarity	0.5161	NPC540916
Remote Similarity	0.5156	NPC122859
Remote Similarity	0.5156	NPC556700
Remote Similarity	0.5156	NPC557681
Remote Similarity	0.5152	NPC529649
Remote Similarity	0.5152	NPC568227
Remote Similarity	0.5085	NPC106675
Remote Similarity	0.5079	NPC200794
Remote Similarity	0.5079	NPC497230
Remote Similarity	0.5077	NPC581748

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	0
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