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Basic Information
Structure
ID
TCMI11409
Ingredient name
4-Aminobenzoic acid
Formula
C7H7NO2
PubChem CID
978
InChIKey
ALYNCZNDIQEVRV-UHFFFAOYSA-N
IUPAC name
4-aminobenzoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)O)N
Isomeric SMILES
C1=CC(=CC=C1C(=O)O)N
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
137.138
Volume
139.103
Density
0.985
nHA
3
nHD
3
nRot
1
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.988
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
63.32
logS
-2.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
137.138
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.567
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.038
H-HT
0.524
DILI
0.853
AMES
0.042
Rat Oral Acute Toxicity
0.746
FDAMDD
0.006
Skin Sensitization
0.361
Carcinogencity
0.075
Eye Corrosion
0.019
Eye Irritation
0.988
Respiratory Toxicity
0.973
Bioconcentration Factors
0.314
IGC50
2.552
LC50FM
LC50DM
3.561
NR-AR
0.026
NR-AR-LBD
0.003
NR-AhR
0.651
NR-Aromatase
0.004
NR-ER
0.122
NR-ER-LBD
0.007
NR-PPAR-gamma
0.005
SR-ARE
0.033
SR-ATAD5
0.249
SR-HSE
0.073
SR-MMP
0.052
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00831
Adult Angiosarcoma
1.0033327116e-02
TCMD22391
Steatohepatitis
1.0043765700e-03
TCMD20354
REM Sleep Behavior Disorder
1.0078635579e-03
TCMD14778
Metabolic Side Effects of Drugs and Substances
1.0114912767e-03
TCMD14679
Meningitis, Pneumococcal
1.0144550678e-02
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