NPASS drugs

Drug Information

Drug ID:	NPD4221
Drug Name:	Methyltestosterone
Molecular Formula:	C20H30O2
Canonical SMILES:	O=C1CC[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/C20H30O2/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/h12,15-17,22H,4-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1"
Standard InCHIKey:	GCKMFJBGXUYNAG-HLXURNFRSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4221

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	72213
0.1-0.2	123857
0.2-0.3	14863
0.3-0.4	557
0.4-0.5	117
0.5-0.6	95
0.6-0.7	29
0.7-0.8	4
0.8-0.85	2
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	0.8125	NPC144258
Intermediate Similarity	0.8125	NPC611417
Intermediate Similarity	0.7959	NPC106675
Intermediate Similarity	0.7647	NPC310010
Intermediate Similarity	0.7647	NPC326627
Intermediate Similarity	0.7647	NPC600483
Remote Similarity	0.661	NPC555709
Remote Similarity	0.65	NPC583372
Remote Similarity	0.6415	NPC522433
Remote Similarity	0.6364	NPC573598
Remote Similarity	0.625	NPC499755
Remote Similarity	0.6226	NPC214043
Remote Similarity	0.6226	NPC227064
Remote Similarity	0.6226	NPC85774
Remote Similarity	0.6226	NPC329043
Remote Similarity	0.6226	NPC58841
Remote Similarity	0.6226	NPC318475
Remote Similarity	0.6226	NPC161423
Remote Similarity	0.6226	NPC612051
Remote Similarity	0.6154	NPC67806
Remote Similarity	0.6154	NPC491765
Remote Similarity	0.614	NPC204237
Remote Similarity	0.6111	NPC327115
Remote Similarity	0.6111	NPC504456
Remote Similarity	0.6111	NPC602593
Remote Similarity	0.6078	NPC139397
Remote Similarity	0.6078	NPC13033
Remote Similarity	0.6078	NPC329007
Remote Similarity	0.6078	NPC509711
Remote Similarity	0.6078	NPC551622
Remote Similarity	0.6078	NPC605268
Remote Similarity	0.6071	NPC573154
Remote Similarity	0.6	NPC122242
Remote Similarity	0.6	NPC237712
Remote Similarity	0.6	NPC605366
Remote Similarity	0.5962	NPC218423
Remote Similarity	0.5962	NPC599817
Remote Similarity	0.5962	NPC133072
Remote Similarity	0.5962	NPC321874
Remote Similarity	0.5962	NPC509815
Remote Similarity	0.5962	NPC527452
Remote Similarity	0.5962	NPC532471
Remote Similarity	0.5962	NPC601662
Remote Similarity	0.5862	NPC154482
Remote Similarity	0.5862	NPC233118
Remote Similarity	0.5862	NPC611991
Remote Similarity	0.5849	NPC2634
Remote Similarity	0.5849	NPC265782
Remote Similarity	0.5849	NPC319002
Remote Similarity	0.5849	NPC251929
Remote Similarity	0.5849	NPC602275
Remote Similarity	0.5849	NPC602360
Remote Similarity	0.5818	NPC162534
Remote Similarity	0.5818	NPC321246
Remote Similarity	0.5818	NPC115023
Remote Similarity	0.5818	NPC57059
Remote Similarity	0.5818	NPC526332
Remote Similarity	0.5789	NPC560253
Remote Similarity	0.5763	NPC18509
Remote Similarity	0.5763	NPC131756
Remote Similarity	0.5763	NPC319582
Remote Similarity	0.5763	NPC599892
Remote Similarity	0.5763	NPC607205
Remote Similarity	0.5741	NPC12588
Remote Similarity	0.5741	NPC518609
Remote Similarity	0.5741	NPC560698
Remote Similarity	0.5714	NPC149203
Remote Similarity	0.5714	NPC244335
Remote Similarity	0.5714	NPC190052
Remote Similarity	0.5714	NPC172864
Remote Similarity	0.5714	NPC304212
Remote Similarity	0.5714	NPC496900
Remote Similarity	0.5714	NPC500603
Remote Similarity	0.5714	NPC504908
Remote Similarity	0.569	NPC551432
Remote Similarity	0.5672	NPC40836
Remote Similarity	0.5636	NPC282593
Remote Similarity	0.5636	NPC57089
Remote Similarity	0.5636	NPC505908
Remote Similarity	0.5636	NPC546200
Remote Similarity	0.5636	NPC590976
Remote Similarity	0.5614	NPC566459
Remote Similarity	0.5606	NPC54342
Remote Similarity	0.5593	NPC204792
Remote Similarity	0.5593	NPC516706
Remote Similarity	0.5574	NPC211310
Remote Similarity	0.5536	NPC189406
Remote Similarity	0.5536	NPC35734
Remote Similarity	0.5536	NPC159577
Remote Similarity	0.5536	NPC62928
Remote Similarity	0.5536	NPC602429
Remote Similarity	0.5536	NPC572740
Remote Similarity	0.5517	NPC299877
Remote Similarity	0.5517	NPC588453
Remote Similarity	0.5517	NPC594918
Remote Similarity	0.55	NPC572999
Remote Similarity	0.5441	NPC137442
Remote Similarity	0.5439	NPC134185
Remote Similarity	0.5439	NPC507316
Remote Similarity	0.5439	NPC571406
Remote Similarity	0.541	NPC506459
Remote Similarity	0.5385	NPC538960
Remote Similarity	0.5385	NPC553993
Remote Similarity	0.5385	NPC596398
Remote Similarity	0.5345	NPC155481
Remote Similarity	0.5345	NPC122470
Remote Similarity	0.5345	NPC249312
Remote Similarity	0.5345	NPC323765
Remote Similarity	0.5333	NPC211433
Remote Similarity	0.5333	NPC234158
Remote Similarity	0.5333	NPC558860
Remote Similarity	0.5333	NPC571213
Remote Similarity	0.5312	NPC128074
Remote Similarity	0.5254	NPC183865
Remote Similarity	0.5254	NPC119416
Remote Similarity	0.5246	NPC311915
Remote Similarity	0.5246	NPC509426
Remote Similarity	0.5246	NPC573222
Remote Similarity	0.5246	NPC587557
Remote Similarity	0.5238	NPC477943
Remote Similarity	0.5238	NPC491678
Remote Similarity	0.5231	NPC136948
Remote Similarity	0.5179	NPC287624
Remote Similarity	0.5167	NPC219852
Remote Similarity	0.5161	NPC327665
Remote Similarity	0.5161	NPC537726
Remote Similarity	0.5082	NPC181197
Remote Similarity	0.5082	NPC322676
Remote Similarity	0.5079	NPC325611
Remote Similarity	0.5075	NPC478926

Drug Structure

NPD4221 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 1 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	DNAP001645
DrugBank	DB06710
ChEMBL	CHEMBL1395
IUPHAR/BPS
PharmaGKB	PA165958383
KEGG Drug	D00408
PubChem CID	6010
ChEBI	27436
CAS Number	58-18-4

Drug Properties

Molecular Weight	302.22
ALogP	1.0101
MLogP	3.44
XLogP	4.052
HDA	2
HBD	1
Rotatable Bonds	4
TPSA	37.3
RO5 Violation	0