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 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	175
0.1-0.2	843
0.2-0.3	1255
0.3-0.4	3593
0.4-0.5	8487
0.5-0.6	13000
0.6-0.7	3073
0.7-0.8	453
0.8-0.85	11
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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
Intermediate Similarity	0.8348	NPC9274
Intermediate Similarity	0.8318	NPC221825
Intermediate Similarity	0.8198	NPC85560
Intermediate Similarity	0.8198	NPC244933
Intermediate Similarity	0.8158	NPC280789
Intermediate Similarity	0.8131	NPC226041
Intermediate Similarity	0.8087	NPC469547
Intermediate Similarity	0.8073	NPC264728
Intermediate Similarity	0.8067	NPC202015
Intermediate Similarity	0.8051	NPC152812

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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
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