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Basic Information
Basic Information
Structure Compound Image
ID TCMI11620
Ingredient name 1-(Hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol
Formula C10H20O3
PubChem CID 126863
InChIKey TVWCVYDBLMOUAI-UHFFFAOYSA-N
IUPAC name 1-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)cyclohexan-1-ol
Canonical SMILES CC(C)(C1CCC(CC1)(CO)O)O
Isomeric SMILES CC(C)(C1CCC(CC1)(CO)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 188.26 Volume 199.331 Density 0.944
nHA 3 nHD 3 nRot 2
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.972 fChar 0 nRig 6
Flexibility 0.333 Stereo Centers 0 TPSA 60.69
logS 0.0 logP logD 0.0
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) 188.26 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.597
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.097 DILI 0.029
AMES 0.016 Rat Oral Acute Toxicity 0.011 FDAMDD 0.029
Skin Sensitization 0.078 Carcinogencity 0.233 Eye Corrosion 0.022
Eye Irritation 0.972 Respiratory Toxicity 0.034 Bioconcentration Factors 0.001
IGC50 1.594 LC50FM LC50DM 2.527
NR-AR 0.01 NR-AR-LBD 0.002 NR-AhR 0.016
NR-Aromatase 0.016 NR-ER 0.125 NR-ER-LBD 0.006
NR-PPAR-gamma 0.003 SR-ARE 0.06 SR-ATAD5 0.003
SR-HSE 0.013 SR-MMP 0.019
Basic Information
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