NPASS drugs

Drug Information

Drug ID:	NPD6409
Drug Name:	testosterone isocaproate
Molecular Formula:	C25H38O3
Canonical SMILES:	CC(CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C
Standard InCHI:	"InChI=1S/C25H38O3/c1-16(2)5-10-23(27)28-22-9-8-20-19-7-6-17-15-18(26)11-13-24(17,3)21(19)12-14-25(20,22)4/h15-16,19-22H,5-14H2,1-4H3/t19-,20-,21-,22-,24-,25-/m0/s1"
Standard InCHIKey:	PPYHLSBUTAPNGT-BKWLFHPQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6409

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	75122
0.1-0.2	122052
0.2-0.3	13850
0.3-0.4	531
0.4-0.5	78
0.5-0.6	86
0.6-0.7	4
0.7-0.8	0
0.8-0.85	0
0.85-0.9	3
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
High Similarity	0.8704	NPC291149
High Similarity	0.8704	NPC611589
High Similarity	0.8627	NPC323765
Remote Similarity	0.6379	NPC215755
Remote Similarity	0.629	NPC612035
Remote Similarity	0.6066	NPC322676
Remote Similarity	0.6029	NPC329433
Remote Similarity	0.5893	NPC527452
Remote Similarity	0.5763	NPC189406
Remote Similarity	0.5763	NPC35734
Remote Similarity	0.5763	NPC572740
Remote Similarity	0.5738	NPC183865
Remote Similarity	0.5714	NPC551622
Remote Similarity	0.569	NPC12588
Remote Similarity	0.569	NPC518609
Remote Similarity	0.569	NPC560698
Remote Similarity	0.5667	NPC571406
Remote Similarity	0.5625	NPC564272
Remote Similarity	0.5625	NPC580203
Remote Similarity	0.5614	NPC218423
Remote Similarity	0.5614	NPC599817
Remote Similarity	0.5614	NPC133072
Remote Similarity	0.5614	NPC321874
Remote Similarity	0.5614	NPC509815
Remote Similarity	0.5614	NPC532471
Remote Similarity	0.5614	NPC601662
Remote Similarity	0.5593	NPC227064
Remote Similarity	0.5593	NPC282593
Remote Similarity	0.5593	NPC329043
Remote Similarity	0.5593	NPC58841
Remote Similarity	0.5593	NPC161423
Remote Similarity	0.5593	NPC57089
Remote Similarity	0.5593	NPC505908
Remote Similarity	0.5593	NPC546200
Remote Similarity	0.5593	NPC612051
Remote Similarity	0.5556	NPC181197
Remote Similarity	0.5541	NPC319570
Remote Similarity	0.5522	NPC128074
Remote Similarity	0.5517	NPC319002
Remote Similarity	0.5517	NPC67806
Remote Similarity	0.5517	NPC491765
Remote Similarity	0.55	NPC159577
Remote Similarity	0.55	NPC62928
Remote Similarity	0.55	NPC602429
Remote Similarity	0.5439	NPC139397
Remote Similarity	0.5439	NPC13033
Remote Similarity	0.5439	NPC329007
Remote Similarity	0.5439	NPC509711
Remote Similarity	0.5439	NPC605268
Remote Similarity	0.541	NPC149203
Remote Similarity	0.541	NPC172864
Remote Similarity	0.541	NPC134185
Remote Similarity	0.541	NPC304212
Remote Similarity	0.541	NPC496900
Remote Similarity	0.541	NPC504908
Remote Similarity	0.5385	NPC506459
Remote Similarity	0.5385	NPC509319
Remote Similarity	0.5385	NPC510711
Remote Similarity	0.5333	NPC214043
Remote Similarity	0.5333	NPC85774
Remote Similarity	0.5323	NPC249312
Remote Similarity	0.5323	NPC566459
Remote Similarity	0.5303	NPC305039
Remote Similarity	0.5303	NPC500409
Remote Similarity	0.5303	NPC612001
Remote Similarity	0.5254	NPC2634
Remote Similarity	0.5254	NPC265782
Remote Similarity	0.5254	NPC251929
Remote Similarity	0.5254	NPC602275
Remote Similarity	0.5254	NPC602360
Remote Similarity	0.5246	NPC162534
Remote Similarity	0.5246	NPC321246
Remote Similarity	0.5246	NPC115023
Remote Similarity	0.5246	NPC57059
Remote Similarity	0.5246	NPC526332
Remote Similarity	0.5224	NPC541305
Remote Similarity	0.5161	NPC122242
Remote Similarity	0.5161	NPC237712
Remote Similarity	0.5161	NPC106675
Remote Similarity	0.5161	NPC605366
Remote Similarity	0.5156	NPC499755
Remote Similarity	0.5152	NPC598047
Remote Similarity	0.5143	NPC500844
Remote Similarity	0.5143	NPC538960
Remote Similarity	0.5143	NPC553993
Remote Similarity	0.5082	NPC318475
Remote Similarity	0.5082	NPC590976
Remote Similarity	0.5079	NPC155481
Remote Similarity	0.5079	NPC122470
Remote Similarity	0.5077	NPC211433
Remote Similarity	0.5077	NPC5441
Remote Similarity	0.5077	NPC299703
Remote Similarity	0.5077	NPC558860

Drug Structure

NPD6409 OpenBabel08211709092D 28 31 0 0 1 0 0 0 0 0999 V2000 0.6862 4.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9625 4.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5308 -0.4503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.0094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 3.3635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6879 -2.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -0.9739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6859 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 3.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -1.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -0.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 -2.9205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 4.3154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 -2.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 -2.4332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.4602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0003 -0.9734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6874 -0.9729 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8437 0.4868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5677 2.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -1.4597 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 5.0916 -2.9376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 1.8092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 1.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 24 1 0 0 0 0 18 26 2 0 0 0 0 19 7 1 1 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 25 1 6 0 0 0 21 24 1 6 0 0 0 22 25 1 6 0 0 0 22 28 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 3 1 6 0 0 0 25 4 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7629
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.28
ALogP	1.494
MLogP	3.88
XLogP	6.274
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	43.37
RO5 Violation	1