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 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	137
0.1-0.2	786
0.2-0.3	3431
0.3-0.4	9541
0.4-0.5	6467
0.5-0.6	4091
0.6-0.7	4167
0.7-0.8	2004
0.8-0.85	229
0.85-0.9	34
0.9-0.95	1
0.95-1	2

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

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Similarity Level	Similarity Score	Natural Product ID
High Similarity	1.0	NPC195640
High Similarity	0.9875	NPC323765
High Similarity	0.9286	NPC28227
High Similarity	0.8966	NPC218301
High Similarity	0.8953	NPC305039
High Similarity	0.8929	NPC470223
High Similarity	0.8875	NPC472300
High Similarity	0.8824	NPC264127
High Similarity	0.881	NPC329043
High Similarity	0.881	NPC321187

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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
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