NPASS drugs

Drug Information

Drug ID:	NPD3666
Drug Name:	Testosterone
Molecular Formula:	C19H28O2
Canonical SMILES:	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
Standard InCHI:	"InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1"
Standard InCHIKey:	MUMGGOZAMZWBJJ-DYKIIFRCSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3666

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	57661
0.1-0.2	129691
0.2-0.3	23031
0.3-0.4	1067
0.4-0.5	147
0.5-0.6	101
0.6-0.7	27
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	5

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
High Similarity	1.0	NPC227064
High Similarity	1.0	NPC329043
High Similarity	1.0	NPC58841
High Similarity	1.0	NPC161423
High Similarity	1.0	NPC612051
Intermediate Similarity	0.76	NPC328731
Intermediate Similarity	0.72	NPC318475
Intermediate Similarity	0.7059	NPC328405
Intermediate Similarity	0.7	NPC325293
Remote Similarity	0.6863	NPC321187
Remote Similarity	0.6863	NPC599870
Remote Similarity	0.6731	NPC163511
Remote Similarity	0.6538	NPC214043
Remote Similarity	0.6538	NPC85774
Remote Similarity	0.6415	NPC6434
Remote Similarity	0.6415	NPC327115
Remote Similarity	0.6415	NPC504456
Remote Similarity	0.6415	NPC522433
Remote Similarity	0.6415	NPC602593
Remote Similarity	0.6296	NPC106675
Remote Similarity	0.6111	NPC144258
Remote Similarity	0.6111	NPC611417
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	0.6034	NPC572999
Remote Similarity	0.6	NPC122242
Remote Similarity	0.6	NPC244335
Remote Similarity	0.6	NPC190052
Remote Similarity	0.6	NPC237712
Remote Similarity	0.6	NPC500603
Remote Similarity	0.6	NPC605366
Remote Similarity	0.5965	NPC551432
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	0.5932	NPC506459
Remote Similarity	0.5926	NPC307506
Remote Similarity	0.5862	NPC204792
Remote Similarity	0.5862	NPC516706
Remote Similarity	0.5849	NPC2634
Remote Similarity	0.5849	NPC265782
Remote Similarity	0.5849	NPC319002
Remote Similarity	0.5849	NPC67806
Remote Similarity	0.5849	NPC251929
Remote Similarity	0.5849	NPC491765
Remote Similarity	0.5849	NPC602275
Remote Similarity	0.5849	NPC602360
Remote Similarity	0.5833	NPC211310
Remote Similarity	0.5789	NPC310010
Remote Similarity	0.5789	NPC119416
Remote Similarity	0.5789	NPC326627
Remote Similarity	0.5789	NPC573598
Remote Similarity	0.5789	NPC588453
Remote Similarity	0.5789	NPC600483
Remote Similarity	0.5741	NPC12588
Remote Similarity	0.5741	NPC518609
Remote Similarity	0.5741	NPC560698
Remote Similarity	0.5738	NPC491678
Remote Similarity	0.5714	NPC571406
Remote Similarity	0.569	NPC499755
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	NPC323765
Remote Similarity	0.5614	NPC566459
Remote Similarity	0.5593	NPC204237
Remote Similarity	0.5536	NPC162534
Remote Similarity	0.5536	NPC189406
Remote Similarity	0.5536	NPC35734
Remote Similarity	0.5536	NPC159577
Remote Similarity	0.5536	NPC321246
Remote Similarity	0.5536	NPC62928
Remote Similarity	0.5536	NPC115023
Remote Similarity	0.5536	NPC57059
Remote Similarity	0.5536	NPC602429
Remote Similarity	0.5536	NPC526332
Remote Similarity	0.5536	NPC572740
Remote Similarity	0.5517	NPC183865
Remote Similarity	0.5484	NPC477943
Remote Similarity	0.5439	NPC149203
Remote Similarity	0.5439	NPC172864
Remote Similarity	0.5439	NPC134185
Remote Similarity	0.5439	NPC304212
Remote Similarity	0.5439	NPC496900
Remote Similarity	0.5439	NPC504908
Remote Similarity	0.541	NPC537726
Remote Similarity	0.5397	NPC111015
Remote Similarity	0.5345	NPC155481
Remote Similarity	0.5345	NPC122470
Remote Similarity	0.5345	NPC249312
Remote Similarity	0.5333	NPC181197
Remote Similarity	0.5333	NPC322676
Remote Similarity	0.5323	NPC291149
Remote Similarity	0.5323	NPC611589
Remote Similarity	0.5312	NPC128074
Remote Similarity	0.5263	NPC257176
Remote Similarity	0.5263	NPC607162
Remote Similarity	0.5254	NPC241150
Remote Similarity	0.5254	NPC594918
Remote Similarity	0.5246	NPC311915
Remote Similarity	0.5246	NPC509426
Remote Similarity	0.5246	NPC587557
Remote Similarity	0.5185	NPC96319
Remote Similarity	0.5185	NPC602948
Remote Similarity	0.5179	NPC323563
Remote Similarity	0.5172	NPC328539
Remote Similarity	0.5167	NPC219852
Remote Similarity	0.5161	NPC509319
Remote Similarity	0.5161	NPC510711
Remote Similarity	0.5161	NPC564272
Remote Similarity	0.5161	NPC580203
Remote Similarity	0.5152	NPC538960
Remote Similarity	0.5152	NPC545685
Remote Similarity	0.5152	NPC553993
Remote Similarity	0.5152	NPC596398
Remote Similarity	0.5147	NPC317449
Remote Similarity	0.5147	NPC329433
Remote Similarity	0.5082	NPC211433
Remote Similarity	0.5082	NPC234158
Remote Similarity	0.5082	NPC558860
Remote Similarity	0.5082	NPC571213
Remote Similarity	0.5079	NPC305039
Remote Similarity	0.5079	NPC612001
Remote Similarity	0.5077	NPC555709
Remote Similarity	0.5075	NPC521936

Drug Structure

NPD3666 OpenBabel08211703112D 22 25 0 0 1 0 0 0 0 0999 V2000 2.5145 -0.4474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -2.9022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 -2.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.9676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6751 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1899 -1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6763 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3527 -2.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1901 -2.4176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -1.4508 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6765 -0.9667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8383 0.4836 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5148 -1.4503 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 5.0589 -2.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8388 1.4504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5577 2.0969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 17 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 16 1 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 18 1 0 0 0 0 13 20 2 0 0 0 0 14 4 1 1 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 6 0 0 0 16 18 1 6 0 0 0 17 19 1 6 0 0 0 17 21 1 0 0 0 0 18 1 1 6 0 0 0 19 2 1 6 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000841; DIB014702
DrugBank	DB00624
ChEMBL	CHEMBL386630
IUPHAR/BPS	2858
PharmaGKB	PA451627
KEGG Drug	D00075
PubChem CID	6013
ChEBI	17347
CAS Number	58-22-0

Drug Properties

Molecular Weight	288.21
ALogP	0.2615
MLogP	3.33
XLogP	3.635
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	37.3
RO5 Violation	0