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Basic Information
Structure
ID
TCMI07293
Ingredient name
2-(1,2-Diethoxyethyl)-furan
Formula
C10H16O3
PubChem CID
566398
InChIKey
YQYPBVVXPDWKMV-SNVBAGLBSA-N
IUPAC name
2-(1,2-diethoxyethyl)furan
Canonical SMILES
CCOCC(C1=CC=CO1)OCC
Isomeric SMILES
CCOCC(C1=CC=CO1)OCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
184.23
Volume
194.058
Density
0.949
nHA
3
nHD
0
nRot
6
nRing
1
MaxRing
5
nHet
3
Eye Irritation
0.955
fChar
0
nRig
5
Flexibility
1.2
Stereo Centers
1
TPSA
31.6
logS
-2.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
184.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.68
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.048
H-HT
0.163
DILI
0.49
AMES
0.258
Rat Oral Acute Toxicity
0.153
FDAMDD
0.143
Skin Sensitization
0.254
Carcinogencity
0.523
Eye Corrosion
0.092
Eye Irritation
0.955
Respiratory Toxicity
0.566
Bioconcentration Factors
1.312
IGC50
3.121
LC50FM
LC50DM
5.962
NR-AR
0.027
NR-AR-LBD
0.005
NR-AhR
0.003
NR-Aromatase
0.014
NR-ER
0.1
NR-ER-LBD
0.007
NR-PPAR-gamma
0.002
SR-ARE
0.204
SR-ATAD5
0.008
SR-HSE
0.641
SR-MMP
0.047
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD15829
Mycoplasma Pneumoniae Pneumonia
9.9933886610e-05
TCMD22742
Synovial Hypertrophy
9.9933886610e-05
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