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Basic Information
Basic Information
Structure Compound Image
ID TCMI01081
Ingredient name (1S,2R,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
Formula C10H20O4
PubChem CID 10867427
InChIKey QEFNQQRVZDFDIJ-IMSYWVGJSA-N
IUPAC name (1S,2R,4R)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
Canonical SMILES CC1(CCC(CC1O)C(C)(CO)O)O
Isomeric SMILES C[C@@]1(CC[C@H](C[C@H]1O)[C@](C)(CO)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 204.26 Volume 208.121 Density 0.981
nHA 4 nHD 4 nRot 2
nRing 1 MaxRing 6 nHet 4
Eye Irritation 0.97 fChar 0 nRig 6
Flexibility 0.333 Stereo Centers 4 TPSA 80.92
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) 204.26 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 4 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 2 Yes
Quantitative estimation of drug-likeness  :  0.495
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.042 H-HT 0.083 DILI 0.037
AMES 0.008 Rat Oral Acute Toxicity 0.011 FDAMDD 0.023
Skin Sensitization 0.213 Carcinogencity 0.032 Eye Corrosion 0.267
Eye Irritation 0.97 Respiratory Toxicity 0.024 Bioconcentration Factors 0.177
IGC50 1.358 LC50FM LC50DM 2.13
NR-AR 0.383 NR-AR-LBD 0.016 NR-AhR 0.021
NR-Aromatase 0.136 NR-ER 0.118 NR-ER-LBD 0.005
NR-PPAR-gamma 0.004 SR-ARE 0.07 SR-ATAD5 0.017
SR-HSE 0.009 SR-MMP 0.145
Basic Information
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