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Basic Information
Structure
ID
TCMI26145
Ingredient name
Isomenthyl acetate
Formula
C12H22O2
PubChem CID
6432225
InChIKey
XHXUANMFYXWVNG-JLLWLGSASA-N
IUPAC name
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] acetate
Canonical SMILES
CC1CCC(C(C1)OC(=O)C)C(C)C
Isomeric SMILES
C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
198.306
Volume
222.496
Density
0.891
nHA
2
nHD
0
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.984
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
3
TPSA
26.3
logS
-3.0
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)
198.306
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.637
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.022
H-HT
0.276
DILI
0.867
AMES
0.028
Rat Oral Acute Toxicity
0.016
FDAMDD
0.02
Skin Sensitization
0.916
Carcinogencity
0.258
Eye Corrosion
0.964
Eye Irritation
0.984
Respiratory Toxicity
0.412
Bioconcentration Factors
1.321
IGC50
3.556
LC50FM
LC50DM
3.94
NR-AR
0.652
NR-AR-LBD
0.006
NR-AhR
0.009
NR-Aromatase
0.004
NR-ER
0.188
NR-ER-LBD
0.118
NR-PPAR-gamma
0.005
SR-ARE
0.022
SR-ATAD5
0.003
SR-HSE
0.052
SR-MMP
0.022
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06397
Dengue Fever
1.0472849706e-02
TCMD03420
Caffeine related disorders
1.0759354518e-02
TCMD05753
Conn Syndrome
1.0895495386e-03
TCMD13474
Liver carcinoma
1.1073508465e-02
TCMD19516
Progression of prostate cancer
1.1166360751e-02
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