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Basic Information
Structure
ID
TCMI31200
Ingredient name
phb
Formula
C7H6O3
PubChem CID
135
InChIKey
FJKROLUGYXJWQN-UHFFFAOYSA-N
IUPAC name
4-hydroxybenzoic acid
Canonical SMILES
C1=CC(=CC=C1C(=O)O)O
Isomeric SMILES
C1=CC(=CC=C1C(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
138.12
Volume
136.897
Density
1.008
nHA
3
nHD
2
nRot
1
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.991
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
57.53
logS
-2.0
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)
138.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.61
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.048
H-HT
0.449
DILI
0.794
AMES
0.009
Rat Oral Acute Toxicity
0.531
FDAMDD
0.004
Skin Sensitization
0.247
Carcinogencity
0.05
Eye Corrosion
0.173
Eye Irritation
0.991
Respiratory Toxicity
0.37
Bioconcentration Factors
0.358
IGC50
2.582
LC50FM
LC50DM
3.28
NR-AR
0.012
NR-AR-LBD
0.008
NR-AhR
0.313
NR-Aromatase
0.004
NR-ER
0.247
NR-ER-LBD
0.024
NR-PPAR-gamma
0.004
SR-ARE
0.036
SR-ATAD5
0.047
SR-HSE
0.086
SR-MMP
0.073
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07587
Endocrine Gland Neoplasms
1.0038460053e-03
TCMD07225
Dyskinesias
1.0069287502e-08
TCMD04931
Churg-Strauss Syndrome
1.0101671578e-06
TCMD03652
Cardio-Renal Syndrome
1.0118371042e-04
TCMD04532
Cholestasis
1.0221694943e-07
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