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Basic Information
Structure
ID
TCMI03768
Ingredient name
p-Xylene
Formula
C8H10
PubChem CID
7809
InChIKey
URLKBWYHVLBVBO-UHFFFAOYSA-N
IUPAC name
1,4-xylene
Canonical SMILES
CC1=CC=C(C=C1)C
Isomeric SMILES
CC1=CC=C(C=C1)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
106.168
Volume
130.459
Density
0.813
nHA
0
nHD
0
nRot
0
nRing
1
MaxRing
6
nHet
0
Eye Irritation
0.996
fChar
0
nRig
6
Flexibility
0
Stereo Centers
0
TPSA
0
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
106.168
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.476
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.057
H-HT
0.084
DILI
0.086
AMES
0.033
Rat Oral Acute Toxicity
0.058
FDAMDD
0.05
Skin Sensitization
0.31
Carcinogencity
0.59
Eye Corrosion
0.979
Eye Irritation
0.996
Respiratory Toxicity
0.056
Bioconcentration Factors
1.698
IGC50
3.207
LC50FM
LC50DM
3.818
NR-AR
0.006
NR-AR-LBD
0.003
NR-AhR
0.005
NR-Aromatase
0.004
NR-ER
0.185
NR-ER-LBD
0.006
NR-PPAR-gamma
0.002
SR-ARE
0.016
SR-ATAD5
0.007
SR-HSE
0.01
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03655
Cardioembolic stroke
1.0039902145e-02
TCMD19905
Pulmonary Sclerosing Hemangioma
1.0039902145e-02
TCMD08591
Familial pulmonary arterial hypertension
1.0078560545e-03
TCMD08924
Focal Emphysema
1.0078560545e-03
TCMD12280
Intestinal Polyposis
1.0116626649e-03
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