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Basic Information
Structure
ID
TCMI07392
Ingredient name
2-(4-Cyclohexylphenoxy)ethanol
Formula
C14H20O2
PubChem CID
160168
InChIKey
CPWZXPYBVCANNT-UHFFFAOYSA-N
IUPAC name
2-(4-cyclohexylphenoxy)ethanol
Canonical SMILES
C1CCC(CC1)C2=CC=C(C=C2)OCCO
Isomeric SMILES
C1CCC(CC1)C2=CC=C(C=C2)OCCO
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
220.31
Volume
243.258
Density
0.905
nHA
2
nHD
1
nRot
4
nRing
2
MaxRing
6
nHet
2
Eye Irritation
0.718
fChar
0
nRig
12
Flexibility
0.333
Stereo Centers
0
TPSA
29.46
logS
-5.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
220.31
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.844
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.125
H-HT
0.104
DILI
0.065
AMES
0.286
Rat Oral Acute Toxicity
0.389
FDAMDD
0.061
Skin Sensitization
0.857
Carcinogencity
0.566
Eye Corrosion
0.019
Eye Irritation
0.718
Respiratory Toxicity
0.246
Bioconcentration Factors
1.392
IGC50
4.406
LC50FM
LC50DM
4.436
NR-AR
0.018
NR-AR-LBD
0.004
NR-AhR
0.097
NR-Aromatase
0.852
NR-ER
0.436
NR-ER-LBD
0.025
NR-PPAR-gamma
0.014
SR-ARE
0.262
SR-ATAD5
0.012
SR-HSE
0.798
SR-MMP
0.696
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15564
Multicystic Dysplastic Kidney
1.0009487199e-03
TCMD20727
Rhabdoviridae Infections
1.0020653420e-05
TCMD03323
Bronchitis
1.0042225510e-05
TCMD19954
Putaminal Hemorrhage
1.0053962604e-07
TCMD21017
Schizophrenia, Paranoid
1.0055714884e-04
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