NPASS drugs

Drug Information

Drug ID:	NPD7094
Drug Name:	testosterone phenylpropionate
Molecular Formula:	C28H36O3
Canonical SMILES:	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)CCc1ccccc1
Standard InCHI:	"InChI=1S/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23-,24-,25-,27-,28-/m0/s1"
Standard InCHIKey:	HHSXYDOROIURIP-FEZCWRLCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD7094

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	37853
0.1-0.2	160160
0.2-0.3	13288
0.3-0.4	307
0.4-0.5	125
0.5-0.6	3
0.6-0.7	3
0.7-0.8	0
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
Remote Similarity	0.6984	NPC323765
Remote Similarity	0.6618	NPC291149
Remote Similarity	0.6618	NPC611589
Remote Similarity	0.5316	NPC329433
Remote Similarity	0.5286	NPC215755
Remote Similarity	0.5068	NPC322676

Drug Structure

NPD7094 OpenBabel08211711362D 31 35 0 0 1 0 0 0 0 0999 V2000 1.6611 1.9722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 0.5063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 3.2636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 3.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 2.3088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 2.9126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 1.6559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 -0.4882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 -1.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 0.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 2.9305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8462 1.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 2.4425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 1.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3841 0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 2.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8456 -0.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6918 0.9774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8461 -0.4885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6197 -0.3027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.4659 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 5.1064 2.9484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8224 -1.2574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 -0.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 19 2 0 0 0 0 7 19 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 20 27 1 0 0 0 0 21 29 2 0 0 0 0 22 10 1 1 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 6 0 0 0 24 27 1 6 0 0 0 25 28 1 6 0 0 0 25 31 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 1 1 6 0 0 0 28 2 1 6 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	7628
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	420.27
ALogP	0.7279
MLogP	4.21
XLogP	8.104
HDA	3
HBD	0
Rotatable Bonds	7
TPSA	43.37
RO5 Violation	1