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2-Naphthyl phenyl ketone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Naphthyl phenyl ketone
IUPAC Name: naphthalen-2-yl(phenyl)methanone
Molecular Formula: C17H12O
SMILES: C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3C=C2
Inchi: 1S/C17H12O/c18-17(14-7-2-1-3-8-14)16-11-10-13-6-4-5-9-15(13)12-16/h1-12H
Inchi Key: SJNXJRVDSTZUFB-UHFFFAOYSA-N
Cas No: 644-13-3

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 69516
Zinc: ZINC1680758
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 232.28
Mass (g/mol) 232.089
Molar Refractivity 73.82
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 3
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 18
Aromatic Heavy Atoms 16
Melting Point (°C) 82.00 
Boiling Point (°C@760.00mm Hg) 384.00 to 385.00
Vapor Pressure (mmHg@25.00 °C) 0.000004
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 4.071
iLOGP 2.61
XLOGP3 4.18
WLOGP 4.07
MLOGP 3.82
ESOL Log S -4.44
ESOL Solubility (mg/ml) 0.008
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.25
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -6.54
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Poorly soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.861
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.781
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 1
Estrogen Receptor Binding 1
Glucocorticoid Receptor Binding 1
Thyroid Receptor Binding 1
BRCP inhibitor 0
BSEP inhibitor 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0