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2-Isobutoxynaphthalene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Isobutoxynaphthalene
IUPAC Name: 2-(2-methylpropoxy)naphthalene
Molecular Formula: C14H16O
SMILES: CC(C)COC1=CC2=CC=CC=C2C=C1
Inchi: 1S/C14H16O/c1-11(2)10-15-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11H,10H2,1-2H3
Inchi Key: XOHIHZHSDMWWMS-UHFFFAOYSA-N
Cas No: 2173-57-1

Functional Group

Bicyclic
Ethers

Drug Likeness

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

Cross References

PubChem: 16582
Zinc: ZINC2038824
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.28
Mass (g/mol) 200.12
Molar Refractivity 64.86
Net Charge
HBD
HBA 1
Rt Bonds 3
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 10
Melting Point (°C) 31
Boiling Point (°C@760.00mm Hg) 308.00 to 309.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 3.875
iLOGP 3.01
XLOGP3 4.80
WLOGP 3.87
MLOGP 3.65
ESOL Log S -4.40
ESOL Solubility (mg/ml) 0.008
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.73
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.05
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) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.039
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.117
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 1
Aromatase Binding 1
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