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Basic Information
Basic Information
Structure Compound Image
ID TCMI04257
Ingredient name 1-Cyclohexene-1-methanol, 2,4,4-trimethyl-
Formula C10H18O
PubChem CID 10898912
InChIKey BIZXZBCIHICFGV-UHFFFAOYSA-N
IUPAC name (2,4,4-trimethylcyclohexen-1-yl)methanol
Canonical SMILES CC1=C(CCC(C1)(C)C)CO
Isomeric SMILES CC1=C(CCC(C1)(C)C)CO
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 1 nRot 1
nRing 1 MaxRing 6 nHet 1
Eye Irritation 0.95 fChar 0 nRig 6
Flexibility 0.167 Stereo Centers 0 TPSA 20.23
logS -2.0 logP logD 2.0
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) 1 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.575
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.025 H-HT 0.024 DILI 0.074
AMES 0.006 Rat Oral Acute Toxicity 0.035 FDAMDD 0.023
Skin Sensitization 0.645 Carcinogencity 0.474 Eye Corrosion 0.778
Eye Irritation 0.95 Respiratory Toxicity 0.075 Bioconcentration Factors 0.815
IGC50 2.733 LC50FM LC50DM 3.777
NR-AR 0.014 NR-AR-LBD 0.003 NR-AhR 0.013
NR-Aromatase 0.008 NR-ER 0.226 NR-ER-LBD 0.006
NR-PPAR-gamma 0.006 SR-ARE 0.022 SR-ATAD5 0.003
SR-HSE 0.04 SR-MMP 0.008
Basic Information
Related Targets
Basic Information
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