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Basic Information
Structure
ID
TCMI14437
Ingredient name
6-tridecylresorcylic acid
Formula
C20H32O4
PubChem CID
162958
InChIKey
SGSYRRSNJWAOJZ-UHFFFAOYSA-N
IUPAC name
2,4-dihydroxy-6-tridecylbenzoic acid
Canonical SMILES
CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
Isomeric SMILES
CCCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
336.23
Volume
370.535
Density
0.907
nHA
4
nHD
3
nRot
13
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.964
fChar
0
nRig
7
Flexibility
1.857
Stereo Centers
0
TPSA
77.76
logS
-3.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
336.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
13
Yes
Quantitative estimation of drug-likeness
:
0.407
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.243
H-HT
0.179
DILI
0.955
AMES
0.054
Rat Oral Acute Toxicity
0.129
FDAMDD
0.047
Skin Sensitization
0.728
Carcinogencity
0.037
Eye Corrosion
0.016
Eye Irritation
0.964
Respiratory Toxicity
0.863
Bioconcentration Factors
0.424
IGC50
4.919
LC50FM
LC50DM
4.289
NR-AR
0.526
NR-AR-LBD
0.003
NR-AhR
0.881
NR-Aromatase
0.134
NR-ER
0.861
NR-ER-LBD
0.453
NR-PPAR-gamma
0.962
SR-ARE
0.413
SR-ATAD5
0.009
SR-HSE
0.843
SR-MMP
0.972
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD08671
Fatty Liver Disease
1.2369006331e-02
TCMD21190
Secondary Neoplasm
1.3258246578e-02
TCMD06692
Diabetes Mellitus
1.3274694870e-02
TCMD17099
Obesity
1.3369656515e-02
TCMD14180
Malignant neoplasm of ovary
1.3403543393e-02
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