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2-Butoxynaphthalene

Odors

Receptor Interaction

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

General Information

Common Name: 2-Butoxynaphthalene
IUPAC Name: 2-butoxynaphthalene
Molecular Formula: C14H16O
SMILES: CCCCOC1=CC2=CC=CC=C2C=C1
Inchi: 1S/C14H16O/c1-2-3-10-15-14-9-8-12-6-4-5-7-13(12)11-14/h4-9,11H,2-3,10H2,1H3
Inchi Key: CDMIQAIIIBPTRK-UHFFFAOYSA-N
Cas No: 10484-56-7

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 82664
Zinc: ZINC2170183
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 4
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 10
Melting Point (°C) 31.00 to 33.00
Boiling Point (°C@760.00mm Hg) 314.00 to 316.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.29
LogP 4.019
iLOGP 2.98
XLOGP3 4.72
WLOGP 4.02
MLOGP 3.65
ESOL Log S -4.28
ESOL Solubility (mg/ml) 0.01
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.64
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -5.42
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) -4.17
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.296
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 1
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.551
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
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