NPASS drugs

Drug Information

Drug ID:	NPD5783
Drug Name:	Teprenone
Molecular Formula:	C23H38O
Canonical SMILES:	C/C(=CCC/C(=C/CCC(=O)C)/C)/CC/C=C(/CCC=C(C)C)C
Standard InCHI:	InChI=1S/C23H38O/c1-19(2)11-7-12-20(3)13-8-14-21(4)15-9-16-22(5)17-10-18-23(6)24/h11,13,15,17H,7-10,12,14,16,18H2,1-6H3/b20-13+,21-15+,22-17+
Standard InCHIKey:	HUCXKZBETONXFO-NJFMWZAGSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5783

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	70
0.1-0.2	4407
0.2-0.3	15615
0.3-0.4	6872
0.4-0.5	2970
0.5-0.6	755
0.6-0.7	167
0.7-0.8	26
0.8-0.85	5
0.85-0.9	0
0.9-0.95	2
0.95-1	1

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	0.9722	NPC180840
High Similarity	0.9444	NPC185839
High Similarity	0.9167	NPC38497
Intermediate Similarity	0.8333	NPC477686
Intermediate Similarity	0.8205	NPC155880
Intermediate Similarity	0.8205	NPC92863
Intermediate Similarity	0.814	NPC191337
Intermediate Similarity	0.8095	NPC301972
Intermediate Similarity	0.7955	NPC8610
Intermediate Similarity	0.7955	NPC262558

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Drug Structure

NPD5783 OpenBabel08211708292D 24 23 0 0 0 0 0 0 0 0999 V2000 -9.5263 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 6 23 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 20 2 0 0 0 0 14 21 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 17 22 2 0 0 0 0 18 23 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001565
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282199
ChEBI
CAS Number

Drug Properties

Molecular Weight	330.29
ALogP	5.2893
MLogP	3.88
XLogP	7.262
HDA	1
HBD	0
Rotatable Bonds	18
TPSA	17.07
RO5 Violation	2