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Basic Information
Basic Information
Structure Compound Image
ID TCMI01103
Ingredient name (1S,2S,4S)-4-Isopropyl-1-methylcyclohexane-1,2,4-triol
Formula C10H20O3
PubChem CID 5326310
InChIKey RKROZYQLIWCOBD-GUBZILKMSA-N
IUPAC name (1S,2S,4S)-1-methyl-4-propan-2-ylcyclohexane-1,2,4-triol
Canonical SMILES CC(C)C1(CCC(C(C1)O)(C)O)O
Isomeric SMILES CC(C)[C@@]1(CC[C@]([C@H](C1)O)(C)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 188.267 Volume 199.331 Density 0.944
nHA 3 nHD 3 nRot 1
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.958 fChar 0 nRig 6
Flexibility 0.167 Stereo Centers 3 TPSA 60.69
logS -1.0 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) 188.267 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 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 0.03 H-HT 0.218 DILI 0.021
AMES 0.009 Rat Oral Acute Toxicity 0.009 FDAMDD 0.672
Skin Sensitization 0.152 Carcinogencity 0.176 Eye Corrosion 0.288
Eye Irritation 0.958 Respiratory Toxicity 0.893 Bioconcentration Factors 0.105
IGC50 1.169 LC50FM LC50DM 3.05
NR-AR 0.331 NR-AR-LBD 0.165 NR-AhR 0.007
NR-Aromatase 0.03 NR-ER 0.292 NR-ER-LBD 0.099
NR-PPAR-gamma 0.006 SR-ARE 0.532 SR-ATAD5 0.092
SR-HSE 0.015 SR-MMP 0.666
Basic Information
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