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Basic Information
Basic Information
Structure Compound Image
ID TCMI35290
Ingredient name Trimethyl 1,2,3-propanetricarboxylate
Formula C9H14O6
PubChem CID 581486
InChIKey IXINWTSBOAMACD-UHFFFAOYSA-N
IUPAC name trimethyl propane-1,2,3-tricarboxylate
Canonical SMILES COC(=O)CC(CC(=O)OC)C(=O)OC
Isomeric SMILES COC(=O)CC(CC(=O)OC)C(=O)OC
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 218.2 Volume 209.052 Density 1.043
nHA 6 nHD 0 nRot 8
nRing 0 MaxRing 0 nHet 6
Eye Irritation 0.674 fChar 0 nRig 3
Flexibility 2.667 Stereo Centers 0 TPSA 78.9
logS -1.0 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) 218.2 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 6 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 8 Yes
Quantitative estimation of drug-likeness  :  0.473
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.006 H-HT 0.475 DILI 0.456
AMES 0.014 Rat Oral Acute Toxicity 0.009 FDAMDD 0.066
Skin Sensitization 0.426 Carcinogencity 0.029 Eye Corrosion 0.927
Eye Irritation 0.674 Respiratory Toxicity 0.028 Bioconcentration Factors 0.357
IGC50 1.935 LC50FM LC50DM 3.321
NR-AR 0.007 NR-AR-LBD 0.048 NR-AhR 0.002
NR-Aromatase 0.054 NR-ER 0.043 NR-ER-LBD 0.02
NR-PPAR-gamma 0.006 SR-ARE 0.015 SR-ATAD5 0.012
SR-HSE 0.085 SR-MMP 0.003
Basic Information
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