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Basic Information
Structure
ID
TCMI03647
Ingredient name
1,3-Di-tert-butylbenzene
Formula
C14H22
PubChem CID
136810
InChIKey
ILNDSSCEZZFNGE-UHFFFAOYSA-N
IUPAC name
1,3-ditert-butylbenzene
Canonical SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
Isomeric SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
190.33
Volume
234.234
Density
0.812
nHA
0
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.99
fChar
0
nRig
6
Flexibility
0.333
Stereo Centers
0
TPSA
0
logS
-6.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
190.33
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.572
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.037
H-HT
0.045
DILI
0.058
AMES
0.002
Rat Oral Acute Toxicity
0.102
FDAMDD
0.382
Skin Sensitization
0.467
Carcinogencity
0.029
Eye Corrosion
0.982
Eye Irritation
0.99
Respiratory Toxicity
0.096
Bioconcentration Factors
3.273
IGC50
4.68
LC50FM
LC50DM
5.118
NR-AR
0.002
NR-AR-LBD
0.003
NR-AhR
0.002
NR-Aromatase
0.007
NR-ER
0.367
NR-ER-LBD
0.035
NR-PPAR-gamma
0.004
SR-ARE
0.047
SR-ATAD5
0.001
SR-HSE
0.035
SR-MMP
0.495
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD06783
Diamond-Blackfan Anemia 3
1.2233184118e-08
TCMD22607
Sudden infant death syndrome
1.2583259101e-03
TCMD08004
Episodic ataxia type 1
1.5053947639e-08
TCMD07120
Drug Resistant Epilepsy
1.5795488220e-03
TCMD08014
Episodic Ataxia, Type 7
1.6011239334e-06
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