Details of the Drug

General Information of Drug (ID: DMPS1Y2)

Drug Name

P-hydroxyphenethyl trans-ferulate

Synonyms

p-Hydroxyphenethyl trans-ferulate; 84873-15-4; CHEMBL481245; Hydroxyphenethylferulate; AC1LCTXZ; SCHEMBL12298709; 4-Hydroxyphenethyl trans-ferulate; DTXSID10348425; MolPort-039-063-541; BCP16493; ZINC14503833; BDBM50259746; 9566AF; (4-Hydroxyphenyl)ethyl trans-ferulate; AKOS025288299; 3-(3-Methoxy-4-hydroxyphenyl)acrylic acid 4-hydroxyphenethyl ester; 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; 2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

314.3

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H18O5
IUPAC Name: 2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Canonical SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)O
InChI: InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
InChIKey: JMSFLLZUCIXALN-WEVVVXLNSA-N