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Basic Information
Structure
ID
TCMI01811
Ingredient name
(3-Methylcyclopentyl)benzene
Formula
C12H16
PubChem CID
568942
InChIKey
SIXFIJSVWPHSPL-UHFFFAOYSA-N
IUPAC name
(3-methylcyclopentyl)benzene
Canonical SMILES
CC1CCC(C1)C2=CC=CC=C2
Isomeric SMILES
CC1CCC(C1)C2=CC=CC=C2
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
160.26
Volume
191.086
Density
0.838
nHA
0
nHD
0
nRot
1
nRing
2
MaxRing
6
nHet
0
Eye Irritation
0.986
fChar
0
nRig
11
Flexibility
0.091
Stereo Centers
2
TPSA
0
logS
-5.0
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)
160.26
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.589
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.046
H-HT
0.117
DILI
0.045
AMES
0.159
Rat Oral Acute Toxicity
0.052
FDAMDD
0.594
Skin Sensitization
0.87
Carcinogencity
0.333
Eye Corrosion
0.797
Eye Irritation
0.986
Respiratory Toxicity
0.331
Bioconcentration Factors
2.642
IGC50
4.251
LC50FM
LC50DM
4.765
NR-AR
0.021
NR-AR-LBD
0.004
NR-AhR
0.006
NR-Aromatase
0.006
NR-ER
0.249
NR-ER-LBD
0.39
NR-PPAR-gamma
0.007
SR-ARE
0.016
SR-ATAD5
0.004
SR-HSE
0.112
SR-MMP
0.061
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09668
Glutathionuria
1.0492634301e-06
TCMD12676
Juxtacortical Chondroma
1.0492634301e-06
TCMD01436
Amyotrophic Lateral Sclerosis Type 6
1.1734860794e-03
TCMD20247
Recurrent urinary tract infection
1.3967238103e-03
TCMD07527
Encephalopathies
1.5393944588e-02
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