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O-Xylene

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Threshold: 0.05 ppm

General Information

Common Name: O-Xylene
IUPAC Name: 1,2-xylene
Molecular Formula: C8H10
SMILES: CC1=CC=CC=C1C
Inchi: 1S/C8H10/c1-7-5-3-4-6-8(7)2/h3-6H,1-2H3
Inchi Key: CTQNGGLPUBDAKN-UHFFFAOYSA-N
Cas No: 95-47-6

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7237
Zinc: ZINC968282
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 106.17
Mass (g/mol) 106.078
Molar Refractivity 36.37
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 8
Aromatic Heavy Atoms 6
Melting Point (°C) 25.00 to -22.00
Boiling Point (°C@760.00mm Hg) 143.00 to 145.00
Vapor Pressure (mmHg@25.00 °C) 5.99
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP 2.303
iLOGP 2.03
XLOGP3 3.12
WLOGP 2.30
MLOGP 3.85
ESOL Log S -3.02
ESOL Solubility (mg/ml) 0.102
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.79
Ali Solubility (mg/ml) 0.17
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.10
Silicos-IT Solubility (mg/ml) 0.08
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.73
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.703
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.075
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0