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Basic Information
Structure
ID
TCMI31234
Ingredient name
Guaiacol
Formula
C7H8O2
PubChem CID
460
InChIKey
LHGVFZTZFXWLCP-UHFFFAOYSA-N
IUPAC name
2-methoxyphenol
Canonical SMILES
CCCCCCCCCCCC(C)CCC(=O)OC
Isomeric SMILES
COC1=CC=CC=C1O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
124.14
Volume
317.532
Density
0.851
nHA
2
nHD
0
nRot
14
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.97
fChar
0
nRig
1
Flexibility
14
Stereo Centers
1
TPSA
26.3
logS
-7.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
124.14
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
14
Yes
Quantitative estimation of drug-likeness
:
0.326
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.147
H-HT
0.033
DILI
0.399
AMES
0.005
Rat Oral Acute Toxicity
0.025
FDAMDD
0.03
Skin Sensitization
0.954
Carcinogencity
0.063
Eye Corrosion
0.946
Eye Irritation
0.97
Respiratory Toxicity
0.887
Bioconcentration Factors
2.486
IGC50
5.272
LC50FM
LC50DM
5.067
NR-AR
0.576
NR-AR-LBD
0.003
NR-AhR
0.004
NR-Aromatase
0.02
NR-ER
0.186
NR-ER-LBD
0.012
NR-PPAR-gamma
0.013
SR-ARE
0.029
SR-ATAD5
0.004
SR-HSE
0.183
SR-MMP
0.002
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15831
Mycoses
1.0104053025e-02
TCMD17668
Other specified forms of pleural effusion, except tuberculous
1.0134055501e-02
TCMD07035
Dissociative disorder
1.0224310768e-02
TCMD15916
Myoclonic Epilepsies, Progressive
1.0314937498e-02
TCMD18096
Paraneoplastic Syndromes
1.0405935315e-02
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