Details of the Drug

General Information of Drug (ID: DMVQKB3)

Drug Name
NCI-C50000
Synonyms
Levomenthol; D-(-)-Menthol; Headache crystals; Hexahydrothymol; I-menthol; Levomentholum; Menthacamphor; Menthol (VAN); Menthol natural; Menthol racemic; Menthomenthol; Peppermint camphor; Racementhol; U.S.P. Menthol; d,l-Menthol; l-(-)-Menthol; l-Menthol; l-Menthol (natural); p-Menthan-3-ol; (+-)-Menthol; (-)-(1R,3R,4S)-Menthol; (-)-Menthyl alcohol; (-)-menthol; (-)-trans-p-Menthan-cis-ol; (1R)-(-)-Menthol; (1R,2S,5R)-2-Isopropyl-5-methylcyclohexanol; (1r,2s,5r)-(-)-menthol; (R)-(-)-Menthol; 1-Menthol; 2216-51-5; 89-78-1
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 156.26
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C10H20O
IUPAC Name
(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexan-1-ol
Canonical SMILES
CC1CCC(C(C1)O)C(C)C
InChI
InChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
InChIKey
NOOLISFMXDJSKH-KXUCPTDWSA-N
Cross-matching ID
PubChem CID
16666
ChEBI ID
CHEMBL470670
CAS Number
89-78-1
UNII
24WE03BX2T
DrugBank ID
DB13153
INTEDE ID
DR0941
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Integrated analysis on the physicochemical properties of dihydropyridine calcium channel blockers in grapefruit juice interactions. Curr Pharm Biotechnol. 2012 Jul;13(9):1705-17.