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Basic Information
Basic Information
Structure Compound Image
ID TCMI03630
Ingredient name 4-(1,3-Benzodioxol-5-yl)-4-oxobutanoic acid
Formula C11H10O5
PubChem CID 591178
InChIKey PAZRPPFUVZPPCS-UHFFFAOYSA-N
IUPAC name 4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
Canonical SMILES C1OC2=C(O1)C=C(C=C2)C(=O)CCC(=O)O
Isomeric SMILES C1OC2=C(O1)C=C(C=C2)C(=O)CCC(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 222.196 Volume 212.468 Density 1.045
nHA 5 nHD 1 nRot 4
nRing 2 MaxRing 9 nHet 5
Eye Irritation 0.378 fChar 0 nRig 12
Flexibility 0.333 Stereo Centers 0 TPSA 72.83
logS -3.0 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) 222.196 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 4 Yes
Quantitative estimation of drug-likeness  :  0.781
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.012 H-HT 0.13 DILI 0.765
AMES 0.054 Rat Oral Acute Toxicity 0.045 FDAMDD 0.023
Skin Sensitization 0.092 Carcinogencity 0.868 Eye Corrosion 0.019
Eye Irritation 0.378 Respiratory Toxicity 0.062 Bioconcentration Factors 0.388
IGC50 2.727 LC50FM LC50DM 3.535
NR-AR 0.488 NR-AR-LBD 0.27 NR-AhR 0.697
NR-Aromatase 0.011 NR-ER 0.446 NR-ER-LBD 0.019
NR-PPAR-gamma 0.368 SR-ARE 0.304 SR-ATAD5 0.103
SR-HSE 0.016 SR-MMP 0.031
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD05041 Clear Cell Sarcoma 1.0024200010e-05
TCMD14674 Meningitis, Meningococcal 1.0024200010e-05
TCMD14291 Mammary Neoplasms, Human 1.0028511266e-02
TCMD02067 Ataxia with vitamin E deficiency 1.0097665893e-02
TCMD18096 Paraneoplastic Syndromes 1.0103552819e-02
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