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2-Acetylnaphthalene

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

View

Veithen A, Wilkin F, Philippeau M. OR1D2 is a broadly tuned human olfactory receptor. Chem Senses. 2015

General Information

Common Name: 2-Acetylnaphthalene
IUPAC Name: 1-naphthalen-2-ylethanone
Molecular Formula: C12H10O
SMILES: CC(=O)C1=CC2=CC=CC=C2C=C1
Inchi: 1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3
Inchi Key: XSAYZAUNJMRRIR-UHFFFAOYSA-N
Cas No: 93-08-3

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 7122
Zinc: ZINC967335
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 170.21
Mass (g/mol) 170.073
Molar Refractivity 54.14
Net Charge
HBD
HBA 1
Rt Bonds 1
Rings 2
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 13
Aromatic Heavy Atoms 10
Melting Point (°C) 53.00 to 55.00
Boiling Point (°C@760.00mm Hg) 300.00 to 301.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.08
LogP 3.042
iLOGP 2.06
XLOGP3 2.64
WLOGP 3.04
MLOGP 2.76
ESOL Log S -3.06
ESOL Solubility (mg/ml) 0.148
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.38
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.40
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) -5.46
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.828
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.328
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 1
Aromatase Binding 0
Estrogen Receptor Binding 0
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 0
OCT2 inhibitor 0