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Basic Information
Basic Information
Structure Compound Image
ID TCMI00692
Ingredient name Menthol
Formula C10H20O
PubChem CID 1254
InChIKey NOOLISFMXDJSKH-UHFFFAOYSA-N
IUPAC name 5-methyl-2-propan-2-ylcyclohexan-1-ol
Canonical SMILES CC1CCC(C(C1)O)C(C)C
Isomeric SMILES CC1CCC(C(C1)O)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 156.269 Volume 173.841 Density 0.863
nHA 1 nHD 1 nRot 1
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.985 fChar 0 nRig 6
Flexibility 0.167 Stereo Centers 0 TPSA 20.23
logS -2.0 logP logD 3.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 156.269 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.652
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.011 H-HT 0.032 DILI 0.137
AMES 0.053 Rat Oral Acute Toxicity 0.276 FDAMDD 0.327
Skin Sensitization 0.253 Carcinogencity 0.287 Eye Corrosion 0.82
Eye Irritation 0.985 Respiratory Toxicity 0.603 Bioconcentration Factors 1.232
IGC50 3.803 LC50FM LC50DM 4.67
NR-AR 0.009 NR-AR-LBD 0.003 NR-AhR 0.014
NR-Aromatase 0.007 NR-ER 0.193 NR-ER-LBD 0.098
NR-PPAR-gamma 0.004 SR-ARE 0.036 SR-ATAD5 0.006
SR-HSE 0.179 SR-MMP 0.304
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD22415 Stevens-Johnson Syndrome 1.0029535916e-11
TCMD19214 Posterior Leukoencephalopathy Syndrome 1.0051024576e-05
TCMD13812 Lymphoma, Follicular 1.0054263053e-03
TCMD17971 Pancreatitis, Acute Necrotizing 1.0090601786e-10
TCMD05699 Congenital Nonspherocytic Hemolytic Anemia 1.0094665943e-04
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