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Basic Information
Basic Information
Structure Compound Image
ID TCMI00975
Ingredient name (1R,2R,4R)-4-[(2S)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
Formula C10H20O4
PubChem CID 10889000
InChIKey QEFNQQRVZDFDIJ-ZYUZMQFOSA-N
IUPAC name (1R,2R,4R)-4-[(2S)-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 0.983 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 0.034 H-HT 0.072 DILI 0.058
AMES 0.018 Rat Oral Acute Toxicity 0.24 FDAMDD 0.054
Skin Sensitization 0.311 Carcinogencity 0.046 Eye Corrosion 0.461
Eye Irritation 0.983 Respiratory Toxicity 0.048 Bioconcentration Factors 0.21
IGC50 1.69 LC50FM LC50DM 2.386
NR-AR 0.362 NR-AR-LBD 0.01 NR-AhR 0.011
NR-Aromatase 0.147 NR-ER 0.115 NR-ER-LBD 0.005
NR-PPAR-gamma 0.004 SR-ARE 0.064 SR-ATAD5 0.015
SR-HSE 0.011 SR-MMP 0.137
Basic Information
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