Details of the Drug

General Information of Drug (ID: DMINO7Z)

Drug Name
Perhexiline
Synonyms
Perhexilene; Perhexilina; Perhexilinum; Perhexilline; Perhexilina [INN-Spanish]; Perhexiline (INN); Perhexiline [INN:BAN]; Perhexilinum [INN-Latin]; (+)-2-(2,2-Dicyclohexylethyl)piperidine; (-)-2-(2,2-Dicyclohexylethyl)piperidine; 2-(2,2-Dicyclohexylethyl)piperidine
Indication
Disease Entry ICD 11 Status REF
Angina pectoris BA40 Approved [1]
Therapeutic Class
Vasodilator Agents
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 277.5
Topological Polar Surface Area (xlogp) 6.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
ADMET Property
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 2: low solubility and high permeability [2]
Bioavailability
73.5% of drug becomes completely available to its intended biological destination(s) [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 2 - 6 days [4]
Metabolism
The drug is metabolized via the cytochrome P450 2D6 (CY P450 2D6) [5]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 18.01818 micromolar/kg/day [6]
Water Solubility
The ability of drug to dissolve in water is measured as 0.00006 mg/mL [2]
Chemical Identifiers
Formula
C19H35N
IUPAC Name
2-(2,2-dicyclohexylethyl)piperidine
Canonical SMILES
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3
InChI
InChI=1S/C19H35N/c1-3-9-16(10-4-1)19(17-11-5-2-6-12-17)15-18-13-7-8-14-20-18/h16-20H,1-15H2
InChIKey
CYXKNKQEMFBLER-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
4746
ChEBI ID
CHEBI:35553
CAS Number
39648-47-0
DrugBank ID
DB01074
TTD ID
D00SBN
INTEDE ID
DR1260

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Carnitine O-palmitoyltransferase I (CPT1B) TTDL0NY CPT1B_HUMAN Inhibitor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [7]
Cytochrome P450 2D6 (CYP2D6) DECB0K3 CP2D6_HUMAN Substrate [7]
Cytochrome P450 2B6 (CYP2B6) DEPKLMQ CP2B6_HUMAN Substrate [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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