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2-Methylbenzoxazole

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methylbenzoxazole
IUPAC Name: 2-methyl-1,3-benzoxazole
Molecular Formula: C8H7NO
SMILES: CC1=NC2=CC=CC=C2O1
Inchi: 1S/C8H7NO/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3
Inchi Key: DQSHFKPKFISSNM-UHFFFAOYSA-N
Cas No: 95-21-6

Functional Group

Cyclic
N-Compounds

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 7225
Zinc: ZINC388067 
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 133.15
Mass (g/mol) 133.053
Molar Refractivity 38.97
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 2
TPSA 26.03
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 9
Melting Point (°C) 8.00 to 10.00
Boiling Point (°C@760.00mm Hg) 199.00 to 201.00
Vapor Pressure (mmHg@25.00 °C) 0.458
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 2.136
iLOGP 2.02
XLOGP3 2.41
WLOGP 2.14
MLOGP 1.32
ESOL Log S -2.85
ESOL Solubility (mg/ml) 0.188
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.60
Ali Solubility (mg/ml) 0.34
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.27
Silicos-IT Solubility (mg/ml) 0.07
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.40
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.819
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.793
Carcinogenicity (Binary) 0
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