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Basic Information
Structure
ID
TCMI11311
Ingredient name
4-(2-Methoxyethyl)phenol
Formula
C9H12O2
PubChem CID
92516
InChIKey
FAYGEALAEQKPDI-UHFFFAOYSA-N
IUPAC name
4-(2-methoxyethyl)phenol
Canonical SMILES
COCCC1=CC=C(C=C1)O
Isomeric SMILES
COCCC1=CC=C(C=C1)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
152.08
Volume
165.335
Density
0.92
nHA
2
nHD
1
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.986
fChar
0
nRig
6
Flexibility
0.5
Stereo Centers
0
TPSA
29.46
logS
-1.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
152.08
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.712
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.057
H-HT
0.046
DILI
0.024
AMES
0.176
Rat Oral Acute Toxicity
0.252
FDAMDD
0.029
Skin Sensitization
0.903
Carcinogencity
0.672
Eye Corrosion
0.702
Eye Irritation
0.986
Respiratory Toxicity
0.047
Bioconcentration Factors
0.797
IGC50
2.934
LC50FM
LC50DM
4.321
NR-AR
0.007
NR-AR-LBD
0.006
NR-AhR
0.02
NR-Aromatase
0.053
NR-ER
0.757
NR-ER-LBD
0.851
NR-PPAR-gamma
0.004
SR-ARE
0.165
SR-ATAD5
0.035
SR-HSE
0.023
SR-MMP
0.617
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD10108
Hemangiosarcoma
1.0005038778e-02
TCMD16165
Necrotizing enterocolitis in fetus OR newborn
1.0218712011e-03
TCMD13230
Leukemogenesis
1.0223211267e-03
TCMD22804
Systemic Scleroderma
1.0223211267e-03
TCMD17830
PACHYONYCHIA CONGENITA 3
1.0318841150e-03
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