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Basic Information
Structure
ID
TCMI12712
Ingredient name
gamma-Caprolactone
Formula
C6H10O2
PubChem CID
12756
InChIKey
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
IUPAC name
5-ethyloxolan-2-one
Canonical SMILES
CCC1CCC(=O)O1
Isomeric SMILES
CCC1CCC(=O)O1
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
114.144
Volume
118.72
Density
0.961
nHA
2
nHD
0
nRot
1
nRing
1
MaxRing
5
nHet
2
Eye Irritation
0.909
fChar
0
nRig
6
Flexibility
0.167
Stereo Centers
1
TPSA
26.3
logS
-1.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
114.144
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.477
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.155
DILI
0.155
AMES
0.062
Rat Oral Acute Toxicity
0.016
FDAMDD
0.74
Skin Sensitization
0.587
Carcinogencity
0.799
Eye Corrosion
0.933
Eye Irritation
0.909
Respiratory Toxicity
0.091
Bioconcentration Factors
0.576
IGC50
2.268
LC50FM
LC50DM
4.064
NR-AR
0.831
NR-AR-LBD
0.045
NR-AhR
0.008
NR-Aromatase
0.006
NR-ER
0.356
NR-ER-LBD
0.099
NR-PPAR-gamma
0.754
SR-ARE
0.022
SR-ATAD5
0.01
SR-HSE
0.013
SR-MMP
0.014
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19293
Precursor B-cell lymphoblastic leukemia
1.0263561080e-02
TCMD21787
solid tumour/cancer
1.1555138558e-02
TCMD14291
Mammary Neoplasms, Human
1.2486416837e-02
TCMD14287
Mammary Carcinoma, Human
1.3352505884e-02
TCMD14259
Malignant tumor of colon
1.4299362300e-03
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