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Basic Information
Structure
ID
TCMI07992
Ingredient name
Carvacrol methyl ether
Formula
C11H16O
PubChem CID
80790
InChIKey
YVLHTQPPMZOCOW-UHFFFAOYSA-N
IUPAC name
2-methoxy-1-methyl-4-propan-2-ylbenzene
Canonical SMILES
CC1=C(C=C(C=C1)C(C)C)OC
Isomeric SMILES
CC1=C(C=C(C=C1)C(C)C)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
164.248
Volume
191.137
Density
0.859
nHA
1
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.989
fChar
0
nRig
6
Flexibility
0.333
Stereo Centers
0
TPSA
9.23
logS
-4.0
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)
164.248
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.652
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.026
H-HT
0.052
DILI
0.526
AMES
0.029
Rat Oral Acute Toxicity
0.049
FDAMDD
0.072
Skin Sensitization
0.133
Carcinogencity
0.358
Eye Corrosion
0.906
Eye Irritation
0.989
Respiratory Toxicity
0.03
Bioconcentration Factors
2.68
IGC50
3.686
LC50FM
LC50DM
4.808
NR-AR
0.042
NR-AR-LBD
0.003
NR-AhR
0.005
NR-Aromatase
0.005
NR-ER
0.159
NR-ER-LBD
0.02
NR-PPAR-gamma
0.002
SR-ARE
0.02
SR-ATAD5
0.005
SR-HSE
0.008
SR-MMP
0.007
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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