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Basic Information
Structure
ID
TCMI01072
Ingredient name
Cyclopropane, 1-ethyl-2-methyl-, cis-
Formula
C6H12
PubChem CID
640655
InChIKey
SAHWBARCQUAFSM-RITPCOANSA-N
IUPAC name
(1S,2R)-1-ethyl-2-methylcyclopropane
Canonical SMILES
CCC1CC1C
Isomeric SMILES
CC[C@H]1C[C@H]1C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
84.16
Volume
103.776
Density
0.81
nHA
0
nHD
0
nRot
1
nRing
1
MaxRing
3
nHet
0
Eye Irritation
0.992
fChar
0
nRig
3
Flexibility
0.333
Stereo Centers
2
TPSA
0
logS
-2.0
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)
84.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.456
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.048
H-HT
0.034
DILI
0.572
AMES
0.017
Rat Oral Acute Toxicity
0.238
FDAMDD
0.023
Skin Sensitization
0.693
Carcinogencity
0.451
Eye Corrosion
0.991
Eye Irritation
0.992
Respiratory Toxicity
0.503
Bioconcentration Factors
1.542
IGC50
2.907
LC50FM
LC50DM
3.698
NR-AR
0.006
NR-AR-LBD
0.003
NR-AhR
0.004
NR-Aromatase
0.006
NR-ER
0.298
NR-ER-LBD
0.142
NR-PPAR-gamma
0.002
SR-ARE
0.013
SR-ATAD5
0.005
SR-HSE
0.026
SR-MMP
0.015
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD12965
Laryngostenosis
1.0110620171e-02
TCMD08802
Fibrocystic Breast Disease
1.0204615574e-02
TCMD16323
Nephrolithiasis
1.0346373713e-02
TCMD23317
Toxoplasmosis, Cerebral
1.0441388623e-02
TCMD01784
Aortic Valve Stenosis
1.0489048785e-02
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