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Basic Information
Structure
ID
TCMI09619
Ingredient name
3,5-Dihydroxy-4-methylbenzoic acid
Formula
C8H8O4
PubChem CID
2748045
InChIKey
KMRRXSZDSGYLCD-UHFFFAOYSA-N
IUPAC name
3,5-dihydroxy-4-methylbenzoic acid
Canonical SMILES
CC1=C(C=C(C=C1O)C(=O)O)O
Isomeric SMILES
CC1=C(C=C(C=C1O)C(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
168.04
Volume
162.983
Density
1.031
nHA
4
nHD
3
nRot
1
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.958
fChar
0
nRig
7
Flexibility
0.143
Stereo Centers
0
TPSA
77.76
logS
-1.0
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)
168.04
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
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
:
0.586
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.022
H-HT
0.464
DILI
0.779
AMES
0.023
Rat Oral Acute Toxicity
0.046
FDAMDD
0.019
Skin Sensitization
0.342
Carcinogencity
0.026
Eye Corrosion
0.31
Eye Irritation
0.958
Respiratory Toxicity
0.221
Bioconcentration Factors
0.355
IGC50
2.472
LC50FM
LC50DM
3.863
NR-AR
0.011
NR-AR-LBD
0.009
NR-AhR
0.342
NR-Aromatase
0.004
NR-ER
0.434
NR-ER-LBD
0.133
NR-PPAR-gamma
0.004
SR-ARE
0.059
SR-ATAD5
0.01
SR-HSE
0.377
SR-MMP
0.157
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09291
Gastritis
1.0009926934e-08
TCMD01924
arteriovenous malformations
1.0035345397e-02
TCMD08346
Eyelid Diseases
1.0051112864e-07
TCMD23724
Ureteral Neoplasms
1.0066081089e-05
TCMD13134
Leprosy
1.0098153417e-03
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