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Basic Information
Basic Information
Structure Compound Image
ID TCMI34879
Ingredient name (1R,2R)-1-methoxy-1-(4-methoxyphenyl)propan-2-ol
Formula C11H16O3
PubChem CID 129387123
InChIKey INKXHZCWSLQIBA-KCJUWKMLSA-N
IUPAC name (1R,2R)-1-methoxy-1-(4-methoxyphenyl)propan-2-ol
Canonical SMILES CC(C(C1=CC=C(C=C1)OC)OC)O
Isomeric SMILES C[C@H]([C@@H](C1=CC=C(C=C1)OC)OC)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 196.246 Volume 208.717 Density 0.94
nHA 3 nHD 1 nRot 4
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.787 fChar 0 nRig 6
Flexibility 0.667 Stereo Centers 2 TPSA 38.69
logS -2.0 logP logD 1.0
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) 196.246 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.797
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.081 H-HT 0.156 DILI 0.245
AMES 0.161 Rat Oral Acute Toxicity 0.042 FDAMDD 0.015
Skin Sensitization 0.097 Carcinogencity 0.089 Eye Corrosion 0.007
Eye Irritation 0.787 Respiratory Toxicity 0.027 Bioconcentration Factors 0.977
IGC50 3.162 LC50FM LC50DM 4.875
NR-AR 0.068 NR-AR-LBD 0.005 NR-AhR 0.003
NR-Aromatase 0.011 NR-ER 0.146 NR-ER-LBD 0.106
NR-PPAR-gamma 0.002 SR-ARE 0.027 SR-ATAD5 0.009
SR-HSE 0.007 SR-MMP 0.017
Basic Information
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