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Basic Information
Structure
ID
TCMI03631
Ingredient name
1,3-Diisopropylbenzene
Formula
C12H18
PubChem CID
7450
InChIKey
UNEATYXSUBPPKP-UHFFFAOYSA-N
IUPAC name
1,3-di(propan-2-yl)benzene
Canonical SMILES
CC(C)C1=CC(=CC=C1)C(C)C
Isomeric SMILES
CC(C)C1=CC(=CC=C1)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
162.276
Volume
199.642
Density
0.812
nHA
0
nHD
0
nRot
2
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.991
fChar
0
nRig
6
Flexibility
0.333
Stereo Centers
0
TPSA
0
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)
162.276
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.618
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.017
H-HT
0.035
DILI
0.344
AMES
0.012
Rat Oral Acute Toxicity
0.202
FDAMDD
0.098
Skin Sensitization
0.079
Carcinogencity
0.082
Eye Corrosion
0.92
Eye Irritation
0.991
Respiratory Toxicity
0.024
Bioconcentration Factors
2.91
IGC50
4.111
LC50FM
LC50DM
4.837
NR-AR
0.009
NR-AR-LBD
0.002
NR-AhR
0.009
NR-Aromatase
0.003
NR-ER
0.296
NR-ER-LBD
0.018
NR-PPAR-gamma
0.003
SR-ARE
0.015
SR-ATAD5
0.003
SR-HSE
0.011
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03353
Brugada Syndrome (disorder)
1.0385268098e-04
TCMD01935
Arthritis, Bacterial
1.0488670847e-03
TCMD09477
Gestational Ovarian Choriocarcinoma
1.0491644380e-04
TCMD10899
Hypercholesterolemia, Familial, 1
1.1758184948e-03
TCMD07229
Dyslexia
1.2983039683e-02
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