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2-Ethoxynaphthalene

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2-Ethoxynaphthalene
IUPAC Name: 2-ethoxynaphthalene
Molecular Formula: C12H12O
SMILES: CCOC1=CC2=CC=CC=C2C=C1
Inchi: 1S/C12H12O/c1-2-13-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3
Inchi Key: GUMOJENFFHZAFP-UHFFFAOYSA-N
Cas No: 93-18-5

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 7129
Zinc: ZINC1591842
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 172.22
Mass (g/mol) 172.089
Molar Refractivity 55.25
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 37.00 to 38.00
Boiling Point (°C@760.00mm Hg) 282
Vapor Pressure (mmHg@25.00 °C) 0.005
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 3.239
iLOGP 2.51
XLOGP3 3.84
WLOGP 3.24
MLOGP 3.11
ESOL Log S -3.76
ESOL Solubility (mg/ml) 0.03
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.73
Ali Solubility (mg/ml) 0.03
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.60
Silicos-IT Solubility (mg/ml) 0
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) -4.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.074
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.532
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 1
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 1
OCT2 inhibitor 0