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Basic Information
Basic Information
Structure Compound Image
ID TCMI02705
Ingredient name Crotonic acid
Formula C4H6O2
PubChem CID 637090
InChIKey LDHQCZJRKDOVOX-NSCUHMNNSA-N
IUPAC name (E)-but-2-enoic acid
Canonical SMILES CC=CC(=O)O
Isomeric SMILES C/C=C/C(=O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 86.09 Volume 90.048 Density 0.955
nHA 2 nHD 1 nRot 1
nRing 0 MaxRing 0 nHet 2
Eye Irritation 0.995 fChar 0 nRig 2
Flexibility 0.5 Stereo Centers 0 TPSA 37.3
logS 0.0 logP logD 0.0
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) 86.09 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 2 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 0.0 No
Number of Rotatable Bonds (NumRotatableBonds) 1 Yes
Quantitative estimation of drug-likeness  :  0.475
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.004 H-HT 0.752 DILI 0.527
AMES 0.08 Rat Oral Acute Toxicity 0.056 FDAMDD 0.01
Skin Sensitization 0.908 Carcinogencity 0.08 Eye Corrosion 0.986
Eye Irritation 0.995 Respiratory Toxicity 0.561 Bioconcentration Factors 0.428
IGC50 2.745 LC50FM LC50DM 3.366
NR-AR 0.019 NR-AR-LBD 0.006 NR-AhR 0.008
NR-Aromatase 0.007 NR-ER 0.281 NR-ER-LBD 0.026
NR-PPAR-gamma 0.007 SR-ARE 0.302 SR-ATAD5 0.008
SR-HSE 0.024 SR-MMP 0.01
Basic Information
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