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Basic Information
Basic Information
Structure Compound Image
ID TCMI04716
Ingredient name 1,2-Cyclohexanediol, 1-phenyl-, trans-
Formula C12H16O2
PubChem CID 520292
InChIKey QHNHEYDAIICUDL-UHFFFAOYSA-N
IUPAC name 1-phenylcyclohexane-1,2-diol
Canonical SMILES C1CCC(C(C1)O)(C2=CC=CC=C2)O
Isomeric SMILES C1CCC(C(C1)O)(C2=CC=CC=C2)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 192.258 Volume 208.666 Density 0.921
nHA 2 nHD 2 nRot 1
nRing 2 MaxRing 6 nHet 2
Eye Irritation 0.399 fChar 0 nRig 12
Flexibility 0.083 Stereo Centers 2 TPSA 40.46
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) 192.258 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.712
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.037 H-HT 0.075 DILI 0.025
AMES 0.12 Rat Oral Acute Toxicity 0.055 FDAMDD 0.061
Skin Sensitization 0.588 Carcinogencity 0.083 Eye Corrosion 0.004
Eye Irritation 0.399 Respiratory Toxicity 0.223 Bioconcentration Factors 0.749
IGC50 3.484 LC50FM LC50DM 4.567
NR-AR 0.085 NR-AR-LBD 0.013 NR-AhR 0.188
NR-Aromatase 0.322 NR-ER 0.196 NR-ER-LBD 0.007
NR-PPAR-gamma 0.023 SR-ARE 0.056 SR-ATAD5 0.026
SR-HSE 0.036 SR-MMP 0.346
Basic Information
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