General Information of Drug (ID: DMJW0VS)

Drug Name
Tilidine
Synonyms
Valoron; Tilidine hydrochloride hemihydrate; 255733-17-6; Tilidine hydrochloride hemihydrate [EP]; DTXSID70180262; Ethyl (1RS,2SR)-2-(dimethylamino)-1-phenylcyclohex-3-enecarboxylate hydrochloride hemihydrate; 3-Cyclohexene-1-carboxylic acid, 2-(dimethylamino)-1-phenyl-, ethyl ester, hydrochloride, hydrate (2:2:1), (1R,2S)-rel-; UNII-Y757T3419R component WHYVWQHDUOALSV-UMJMSJQKSA-N
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 273.37
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
Bioavailability
90% of drug becomes completely available to its intended biological destination(s) [3]
Clearance
The drug present in the plasma can be removed from the body at the rate of 16 mL/min/kg [4]
Elimination
0.1% of drug is excreted from urine in the unchanged form [2]
Half-life
The concentration or amount of drug in body reduced by one-half in 5 hours [4]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 9.1917 micromolar/kg/day [5]
Unbound Fraction
The unbound fraction of drug in plasma is 0.21% [4]
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 4 L/kg [4]
Chemical Identifiers
Formula
C17H23NO2
IUPAC Name
ethyl (1S,2R)-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
Canonical SMILES
CCOC(=O)[C@@]1(CCC=C[C@H]1N(C)C)C2=CC=CC=C2
InChI
InChI=1S/C17H23NO2/c1-4-20-16(19)17(14-10-6-5-7-11-14)13-9-8-12-15(17)18(2)3/h5-8,10-12,15H,4,9,13H2,1-3H3/t15-,17+/m1/s1
InChIKey
WDEFBBTXULIOBB-WBVHZDCISA-N
Cross-matching ID
PubChem CID
30131
ChEBI ID
CHEBI:77822
CAS Number
51931-66-9
DrugBank ID
DB13787
TTD ID
D0U9MR

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Opioid receptor (OPR) TTN4QDT NOUNIPROTAC Modulator [6]
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 BDDCS applied to over 900 drugs
3 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 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
6 Actions of tilidine and nortilidine on cloned opioid receptors. Eur J Pharmacol. 2005 Jan 4;506(3):205-8.