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Basic Information
Structure
ID
TCMI25168
Ingredient name
Ethyl 2-([(3,4-dichloroanilino)carbonyl]amino)-4-methyl-1,3-thiazole-5-carboxylate
Formula
C12H24O2
PubChem CID
530286
InChIKey
SGFIFPRTWTUJDX-UHFFFAOYSA-N
IUPAC name
hexyl 4-methylpentanoate
Canonical SMILES
CCCCCCOC(=O)CCC(C)C
Isomeric SMILES
CCCCCCOC(=O)CCC(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
200.322
Volume
231.052
Density
0.866
nHA
2
nHD
0
nRot
9
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.98
fChar
0
nRig
1
Flexibility
9
Stereo Centers
0
TPSA
26.3
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)
200.322
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
9
Yes
Quantitative estimation of drug-likeness
:
0.442
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.07
H-HT
0.024
DILI
0.159
AMES
0.005
Rat Oral Acute Toxicity
0.083
FDAMDD
0.012
Skin Sensitization
0.895
Carcinogencity
0.171
Eye Corrosion
0.967
Eye Irritation
0.98
Respiratory Toxicity
0.279
Bioconcentration Factors
1.101
IGC50
4.326
LC50FM
LC50DM
4.115
NR-AR
0.111
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.009
NR-ER
0.168
NR-ER-LBD
0.024
NR-PPAR-gamma
0.007
SR-ARE
0.019
SR-ATAD5
0.003
SR-HSE
0.101
SR-MMP
0.002
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01029
Agenesis of the Corpus Callosum with Peripheral Neuropathy
1.0199306744e-12
TCMD10908
Hyperekplexia
1.2189952327e-03
TCMD05792
Convulsions in the newborn
1.4388084653e-04
TCMD12690
Kaposi Sarcoma
1.4877304755e-02
TCMD08894
Fleck corneal dystrophy
1.5038069852e-04
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