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2-Methoxynaphthalene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Methoxynaphthalene
IUPAC Name: 2-methoxynaphthalene
Molecular Formula: C11H10O
SMILES: COC1=CC2=CC=CC=C2C=C1
Inchi: 1S/C11H10O/c1-12-11-7-6-9-4-2-3-5-10(9)8-11/h2-8H,1H3
Inchi Key: LUZDYPLAQQGJEA-UHFFFAOYSA-N
Cas No: 93-04-9

Functional Group

Ethers

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 7119
Zinc: ZINC967412
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 158.20
Mass (g/mol) 158.073
Molar Refractivity 50.44
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 12
Aromatic Heavy Atoms 10
Melting Point (°C) 73.00 to 75.00
Boiling Point (°C@760.00mm Hg) 274
Vapor Pressure (mmHg@25.00 °C) 0.01
Vapor Density (Air =1)
Fraction Csp3 0.09
LogP 2.848
iLOGP 2.29
XLOGP3 3.47
WLOGP 2.85
MLOGP 2.83
ESOL Log S -3.56
ESOL Solubility (mg/ml) 0.044
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.35
Ali Solubility (mg/ml) 0.07
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.19
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.80
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 1
Acute Oral Toxicity 1.848
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 1
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 1
OCT2 inhibitor 0