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Toluene

Odors

Receptor Interaction

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

Odor Profile

Threshold: 2.14 ppm

General Information

Common Name: Toluene
IUPAC Name: toluene
Molecular Formula: C7H8
SMILES: CC1=CC=CC=C1
Inchi: 1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
Inchi Key: YXFVVABEGXRONW-UHFFFAOYSA-N
Cas No: 108-88-3

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: 1140
Zinc: ZINC967534
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 92.14
Mass (g/mol) 92.063
Molar Refractivity 31.41
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 1
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 7
Aromatic Heavy Atoms 6
Melting Point (°C) -95.00 to -94.00
Boiling Point (°C@760.00mm Hg) 36.00 to 37.00
Vapor Pressure (mmHg@25.00 °C) 27.712
Vapor Density (Air =1) 3.2
Fraction Csp3 0.14
LogP 1.995
iLOGP 1.85
XLOGP3 2.73
WLOGP 2.00
MLOGP 3.52
ESOL Log S -2.77
ESOL Solubility (mg/ml) 0.158
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -2.38
Ali Solubility (mg/ml) 0.38
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.69
Silicos-IT Solubility (mg/ml) 0.19
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.92
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.54
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.557
Carcinogenicity (Binary) 1
Carcinogenicity (Trinary) Warning
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