Details of the Drug

General Information of Drug (ID: DMQD2IA)

Drug Name
Phenylethanolamine
Synonyms
Bisnorephedrine; Ethanol, 2-amino-1-phenyl-; Phenethanolamine; Phenethylamine, beta-hydroxy-; Phenylethanolamin; beta-Hydroxy-beta-phenylethylamine; beta-Hydroxyphenethylamine; beta-Phenethanolamine; phenylethanolamine; (+-)-Phenylethanolamine; (+-)-alpha-Phenylglycinol; (RS)-2-Amino-1-phenylethanol; 2-Amino-1-phenyl-1-ethanol; 2-Amino-1-phenylethanol; 2-Hydroxy-2-phenylethylamine; 2-Phenyl-2-hydroxyethylamine; 2-amino-1-phenylethan-1-ol; 7568-93-6; Benzenemethanol, .alpha.-(aminomethyl)-; alpha-(Aminomethyl)benzyl alcohol
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 137.18
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C8H11NO
IUPAC Name
2-amino-1-phenylethanol
Canonical SMILES
C1=CC=C(C=C1)C(CN)O
InChI
ULSIYEODSMZIPX-UHFFFAOYSA-N
InChIKey
1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Cross-matching ID
PubChem CID
1000
ChEBI ID
CHEBI:16343
CAS Number
7568-93-6
INTEDE ID
DR2119

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Phenylethanolamine N-methyltransferase (PNMT)
Main DME 		DER8LQ6 PNMT_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Structural, mutagenic, and kinetic analysis of the binding of substrates and inhibitors of human phenylethanolamine N-methyltransferase. J Med Chem. 2005 Nov 17;48(23):7243-52.