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Basic Information
Basic Information
Structure Compound Image
ID TCMI17923
Ingredient name Methyl 4-formylbenzoate
Formula C9H8O3
PubChem CID 15294
InChIKey FEIOASZZURHTHB-UHFFFAOYSA-N
IUPAC name methyl 4-formylbenzoate
Canonical SMILES COC(=O)C1=CC=C(C=C1)C=O
Isomeric SMILES COC(=O)C1=CC=C(C=C1)C=O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 164.16 Volume 168.852 Density 0.972
nHA 3 nHD 0 nRot 3
nRing 1 MaxRing 6 nHet 3
Eye Irritation 0.993 fChar 0 nRig 8
Flexibility 0.375 Stereo Centers 0 TPSA 43.37
logS -3.0 logP logD 2.0
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) 164.16 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 3 Yes
Number of Hydrogen Bond Donors (NumHDonors) 0 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.488
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.105 H-HT 0.02 DILI 0.042
AMES 0.013 Rat Oral Acute Toxicity 0.009 FDAMDD 0.016
Skin Sensitization 0.323 Carcinogencity 0.023 Eye Corrosion 0.418
Eye Irritation 0.993 Respiratory Toxicity 0.9 Bioconcentration Factors 0.455
IGC50 3.222 LC50FM LC50DM 4.565
NR-AR 0.015 NR-AR-LBD 0.009 NR-AhR 0.016
NR-Aromatase 0.009 NR-ER 0.6 NR-ER-LBD 0.011
NR-PPAR-gamma 0.002 SR-ARE 0.03 SR-ATAD5 0.069
SR-HSE 0.012 SR-MMP 0.015
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD13820 Lymphoma, Large-Cell, Follicular 1.0003140713e-02
TCMD18112 Paraquat lung 1.0111642069e-02
TCMD00774 Adrenal Cortical Adenoma 1.0130417231e-02
TCMD20475 Respiratory syncytial virus (RSV) infection in conditions classified elsewhere and of unspecified site 1.0142524967e-03
TCMD10327 Hepatocarcinogenesis 1.0318349336e-03
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