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Basic Information
Structure
ID
TCMI17887
Ingredient name
Phenylacetic acid
Formula
C8H8O2
PubChem CID
999
InChIKey
WLJVXDMOQOGPHL-UHFFFAOYSA-N
IUPAC name
2-phenylacetic acid
Canonical SMILES
C1=CC=C(C=C1)CC(=O)O
Isomeric SMILES
C1=CC=C(C=C1)CC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.15
Volume
145.402
Density
0.936
nHA
2
nHD
1
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.991
fChar
0
nRig
7
Flexibility
0.286
Stereo Centers
0
TPSA
37.3
logS
-1.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
136.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.665
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.016
H-HT
0.128
DILI
0.874
AMES
0.027
Rat Oral Acute Toxicity
0.046
FDAMDD
0.008
Skin Sensitization
0.4
Carcinogencity
0.112
Eye Corrosion
0.958
Eye Irritation
0.991
Respiratory Toxicity
0.036
Bioconcentration Factors
0.33
IGC50
2.355
LC50FM
LC50DM
3.244
NR-AR
0.031
NR-AR-LBD
0.02
NR-AhR
0.053
NR-Aromatase
0.006
NR-ER
0.1
NR-ER-LBD
0.008
NR-PPAR-gamma
0.969
SR-ARE
0.031
SR-ATAD5
0.006
SR-HSE
0.095
SR-MMP
0.012
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20727
Rhabdoviridae Infections
1.0022005679e-02
TCMD04846
chronic obstructive pulmonary disease
1.0056722097e-02
TCMD10835
Hydronephrosis
1.0056722097e-02
TCMD08675
Fatty Liver, Alcoholic
1.0066492700e-03
TCMD18384
Pericarditis
1.0106475815e-02
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