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Basic Information
Structure
ID
TCMI08195
Ingredient name
2-methylcyclopentanone
Formula
C6H10O
PubChem CID
14265
InChIKey
ZIXLDMFVRPABBX-YFKPBYRVSA-N
IUPAC name
2-methylcyclopentan-1-one
Canonical SMILES
CC1CCCC1=O
Isomeric SMILES
CC1CCCC1=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
98.07
Volume
109.93
Density
0.892
nHA
1
nHD
0
nRot
0
nRing
1
MaxRing
5
nHet
1
Eye Irritation
0.967
fChar
0
nRig
6
Flexibility
0
Stereo Centers
1
TPSA
17.07
logS
0.0
logP
logD
0.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
98.07
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
0
Yes
Quantitative estimation of drug-likeness
:
0.447
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.011
H-HT
0.225
DILI
0.215
AMES
0.077
Rat Oral Acute Toxicity
0.128
FDAMDD
0.111
Skin Sensitization
0.179
Carcinogencity
0.474
Eye Corrosion
0.465
Eye Irritation
0.967
Respiratory Toxicity
0.091
Bioconcentration Factors
0.488
IGC50
2.046
LC50FM
LC50DM
3.928
NR-AR
0.099
NR-AR-LBD
0.005
NR-AhR
0.021
NR-Aromatase
0.01
NR-ER
0.091
NR-ER-LBD
0.011
NR-PPAR-gamma
0.083
SR-ARE
0.021
SR-ATAD5
0.008
SR-HSE
0.015
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03102
Bowel dysfunction
1.0479018183e-03
TCMD04312
Chediak-Higashi Syndrome
1.1097331840e-05
TCMD15352
Moderate intellectual disability
1.5031652697e-02
TCMD01606
Angioimmunoblastic Lymphadenopathy
1.7496973505e-02
TCMD19451
Primary malignant neoplasm
1.7667308822e-03
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