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Basic Information
Basic Information
Structure Compound Image
ID TCMI03495
Ingredient name 1,2-dimethylbenzene
Formula C8H9
PubChem CID 137549
InChIKey DTBHRRDGLARWLZ-UHFFFAOYSA-N
IUPAC name 0
Canonical SMILES CC1=CC=CC=C1[CH2]
Isomeric SMILES CC1=CC=CC=C1[CH2]
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 105.16 Volume 130.459 Density 0.813
nHA 0 nHD 0 nRot 0
nRing 1 MaxRing 6 nHet 0
Eye Irritation 0.997 fChar 0 nRig 6
Flexibility 0 Stereo Centers 0 TPSA 0
logS -3.0 logP logD 3.0
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) 105.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 0 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.476
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.028 H-HT 0.046 DILI 0.076
AMES 0.055 Rat Oral Acute Toxicity 0.038 FDAMDD 0.065
Skin Sensitization 0.434 Carcinogencity 0.702 Eye Corrosion 0.983
Eye Irritation 0.997 Respiratory Toxicity 0.039 Bioconcentration Factors 1.629
IGC50 3.176 LC50FM LC50DM 3.94
NR-AR 0.016 NR-AR-LBD 0.003 NR-AhR 0.006
NR-Aromatase 0.004 NR-ER 0.149 NR-ER-LBD 0.011
NR-PPAR-gamma 0.002 SR-ARE 0.015 SR-ATAD5 0.006
SR-HSE 0.013 SR-MMP 0.006
Basic Information
Related Targets
Basic Information
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