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2,6-Dimethylnaphthalene

Odors

Receptor Interaction

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

General Information

Common Name: 2,6-Dimethylnaphthalene
IUPAC Name: 2,6-dimethylnaphthalene
Molecular Formula: C12H12
SMILES: CC1=CC2=C(C=C1)C=C(C=C2)C
Inchi: 1S/C12H12/c1-9-3-5-12-8-10(2)4-6-11(12)7-9/h3-8H,1-2H3
Inchi Key: YGYNBBAUIYTWBF-UHFFFAOYSA-N
Cas No: 581-42-0

Functional Group

Hydrocarbons

Drug Likeness

Name Value
Lipinski Violations 1
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 11387
Zinc: ZINC1669605
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 156.094
Molar Refractivity 53.88
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 12
Aromatic Heavy Atoms 10
Melting Point (°C) 112
Boiling Point (°C@760.00mm Hg) 262
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 3.457
iLOGP 2.48
XLOGP3 4.31
WLOGP 3.46
MLOGP 4.83
ESOL Log S -4.14
ESOL Solubility (mg/ml) 0.011
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -4.02
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.83
Silicos-IT Solubility (mg/ml) 0
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.682
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.274
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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 1
OCT2 inhibitor 0