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Basic Information
Structure
ID
TCMI02726
Ingredient name
Ferulic acid
Formula
C10H10O4
PubChem CID
445858
InChIKey
KSEBMYQBYZTDHS-HWKANZROSA-N
IUPAC name
(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
194.186
Volume
194.938
Density
0.995
nHA
4
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.989
fChar
0
nRig
8
Flexibility
0.375
Stereo Centers
0
TPSA
66.76
logS
-3.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
194.186
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.715
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.008
H-HT
0.399
DILI
0.852
AMES
0.086
Rat Oral Acute Toxicity
0.065
FDAMDD
0.019
Skin Sensitization
0.779
Carcinogencity
0.702
Eye Corrosion
0.854
Eye Irritation
0.989
Respiratory Toxicity
0.397
Bioconcentration Factors
0.482
IGC50
3.265
LC50FM
LC50DM
4.229
NR-AR
0.577
NR-AR-LBD
0.659
NR-AhR
0.197
NR-Aromatase
0.039
NR-ER
0.387
NR-ER-LBD
0.078
NR-PPAR-gamma
0.439
SR-ARE
0.609
SR-ATAD5
0.814
SR-HSE
0.093
SR-MMP
0.121
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10545
Herpetic Acute Necrotizing Encephalitis
1.0058884364e-02
TCMD08932
Focal Nodular Hyperplasia
1.0074073136e-04
TCMD14584
Meige Syndrome
1.0110431567e-03
TCMD01091
Akinetic Mutism
1.0210640955e-02
TCMD01999
Asperger Syndrome
1.0254202682e-02
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