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Basic Information
Structure
ID
TCMI07993
Ingredient name
2-Methoxy-2-(4-hydroxyphenyl)ethanol
Formula
C9H12O3
PubChem CID
22297411
InChIKey
UHDDGONMYAQWBV-UHFFFAOYSA-N
IUPAC name
4-(2-hydroxy-1-methoxyethyl)phenol
Canonical SMILES
COC(CO)C1=CC=C(C=C1)O
Isomeric SMILES
COC(CO)C1=CC=C(C=C1)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
168.19
Volume
174.125
Density
0.965
nHA
3
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.901
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
1
TPSA
49.69
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)
168.19
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
0.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.709
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.039
H-HT
0.07
DILI
0.041
AMES
0.539
Rat Oral Acute Toxicity
0.474
FDAMDD
0.013
Skin Sensitization
0.79
Carcinogencity
0.543
Eye Corrosion
0.013
Eye Irritation
0.901
Respiratory Toxicity
0.029
Bioconcentration Factors
0.622
IGC50
2.591
LC50FM
LC50DM
4.173
NR-AR
0.008
NR-AR-LBD
0.011
NR-AhR
0.013
NR-Aromatase
0.02
NR-ER
0.235
NR-ER-LBD
0.314
NR-PPAR-gamma
0.004
SR-ARE
0.035
SR-ATAD5
0.015
SR-HSE
0.02
SR-MMP
0.191
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10908
Hyperekplexia
1.1786226122e-06
TCMD09675
Glycine Encephalopathy
1.9585453340e-04
TCMD09589
Global developmental delay
4.1577114539e-02
TCMD01092
Akinetic Petit Mal
4.7042332714e-02
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