Details of the Drug

General Information of Drug (ID: DMW2R3M)

Drug Name

Methyl piperate

Synonyms

Methyl piperate; CHEMBL42965; (2E,4E)-methyl 5-(benzo[d][1,3]dioxol-5-yl)penta-2,4-dienoate; Piperinic acid methyl ester; Piperinsaure-methylester; Piperic acid methyl ester; SCHEMBL3244271; VOZJBFJHMHRLDN-ZUVMSYQZSA-N; 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, methyl ester, (2E,4E)-; BDBM50305644; 2,4-Pentadienoic acid, 5-(1,3-benzodioxol-5-yl)-, methyl ester, (E,E)-; (2E,4E)-5-Benzo[1,3]dioxol-5-yl-penta-2,4-dienoic acid methyl ester

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

232.23

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C13H12O4
IUPAC Name: methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
Canonical SMILES: COC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
InChI: InChI=1S/C13H12O4/c1-15-13(14)5-3-2-4-10-6-7-11-12(8-10)17-9-16-11/h2-8H,9H2,1H3/b4-2+,5-3+
InChIKey: VOZJBFJHMHRLDN-ZUVMSYQZSA-N