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1-Methylnaphthalene

Odors

Receptor Interaction

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

Odor Profile

Strength: medium
Threshold: 0.02 PPM

General Information

Common Name: 1-Methylnaphthalene
IUPAC Name: 1-methylnaphthalene
Molecular Formula: C11H10
SMILES: CC1=CC=CC2=CC=CC=C12
Inchi: 1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
Inchi Key: QPUYECUOLPXSFR-UHFFFAOYSA-N
Cas No: 90-12-0

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: 7002
Zinc: ZINC1666852
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.078
Molar Refractivity 48.91
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 11
Aromatic Heavy Atoms 10
Melting Point (°C) -22
Boiling Point (°C@760.00mm Hg) 241.00 to 245.00
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1)
Fraction Csp3 0.09
LogP 3.148
iLOGP 2.19
XLOGP3 3.87
WLOGP 3.15
MLOGP 4.55
ESOL Log S -3.83
ESOL Solubility (mg/ml) 0.021
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.57
Ali Solubility (mg/ml) 0.04
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.43
Silicos-IT Solubility (mg/ml) 0.01
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) -4.42
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.841
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.999
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
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