Details of the Drug

General Information of Drug (ID: DM67PWD)

Drug Name
Etilefrine
Synonyms
etilefrine hydrochloride; 943-17-9; Etilefrine HCl; Circupon; Kertasin; Effontil; 534-87-2; 3-[2-(ethylamino)-1-hydroxyethyl]phenol hydrochloride; Effortilvet; Phetasin; Updormin; Pulsamin; Apocretin; Phetanol; Funasol; Ethyl adrianol; Tonus-Forte; Etilefrin Hydrochloride; Eti-Puren; 3-(2-(Ethylamino)-1-hydroxyethyl)phenol hydrochloride; 2-Ethylamino-1-(3-hydroxyphenyl)ethanol Hydrochloride; Etilefrine hydrochloride (TN); dl-Effortil hydrochloride; Ethylephrine hydrochloride; dl-Etilefrin hydrochloride; dl-N-Ethylnorphenylephrine h
Indication
Disease Entry ICD 11 Status REF
Cardiovascular disease BA00-BE2Z Withdrawn from market [1]
ATC Code
C01CA01: Etilefrine
C01CA: Adrenergic and dopaminergic agents
C01C: CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01: CARDIAC THERAPY
C: CARDIOVASCULAR SYSTEM
C01CA01: Etilefrine
C01CA: Adrenergic and dopaminergic agents
C01C: CARDIAC STIMULANTS EXCL. CARDIAC GLYCOSIDES
C01: CARDIAC THERAPY
C: CARDIOVASCULAR SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 181.23
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
Bioavailability
55% of drug becomes completely available to its intended biological destination(s) [2]
Clearance
The drug present in the plasma can be removed from the body at the rate of 14 mL/min/kg [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 2.2 hours [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 3.93971 micromolar/kg/day [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.77% [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 2.1 L/kg [3]
Chemical Identifiers
Formula
C10H15NO2
IUPAC Name
3-[2-(ethylamino)-1-hydroxyethyl]phenol
Canonical SMILES
CCNCC(C1=CC(=CC=C1)O)O
InChI
InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3
InChIKey
SQVIAVUSQAWMKL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3306
ChEBI ID
CHEMBL86882
CAS Number
709-55-7
UNII
ZB6F8MY53V
DrugBank ID
DB08985
TTD ID
D01MXV
VARIDT ID
DR00028
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor (ADR) TTVIREA NOUNIPROTAC Modulator [1]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Organic cation transporter 3 (SLC22A3) DT6201N S22A3_HUMAN Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Solute carrier family 22 member 3 (SLC22A3) OTQYGVXX S22A3_HUMAN Regulation of Drug Effects [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 Drug specificity and intestinal membrane localization of human organic cation transporters (OCT). Biochem Pharmacol. 2005 Dec 5;70(12):1851-60.