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Basic Information
Basic Information
Structure Compound Image
ID TCMI00256
Ingredient name (+)-Isomenthone
Formula C10H18O
PubChem CID 70962
InChIKey NFLGAXVYCFJBMK-RKDXNWHRSA-N
IUPAC name (2R,5R)-5-methyl-2-propan-2-ylcyclohexan-1-one
Canonical SMILES CC1CCC(C(=O)C1)C(C)C
Isomeric SMILES C[C@@H]1CC[C@@H](C(=O)C1)C(C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 154.25 Volume 179.114 Density 0.861
nHA 1 nHD 0 nRot 1
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.987 fChar 0 nRig 7
Flexibility 0.143 Stereo Centers 2 TPSA 17.07
logS -3.0 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) 154.25 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 1 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.567
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.013 H-HT 0.603 DILI 0.538
AMES 0.076 Rat Oral Acute Toxicity 0.447 FDAMDD 0.042
Skin Sensitization 0.349 Carcinogencity 0.352 Eye Corrosion 0.919
Eye Irritation 0.987 Respiratory Toxicity 0.143 Bioconcentration Factors 0.697
IGC50 3.114 LC50FM LC50DM 3.921
NR-AR 0.075 NR-AR-LBD 0.002 NR-AhR 0.05
NR-Aromatase 0.01 NR-ER 0.081 NR-ER-LBD 0.008
NR-PPAR-gamma 0.004 SR-ARE 0.019 SR-ATAD5 0.003
SR-HSE 0.083 SR-MMP 0.011
Basic Information
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