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1,1,6-Trimethyltetralin

Odors

Receptor Interaction

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

General Information

Common Name: 1,1,6-Trimethyltetralin
IUPAC Name: 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
Molecular Formula:
SMILES: LTMQZVLXCLQPCT-UHFFFAOYSA-N
Inchi: 1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3
Inchi Key: LTMQZVLXCLQPCT-UHFFFAOYSA-N
Cas No: 475-03-6

Functional Group

Hydrocarbons

Drug Likeness

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

Cross References

PubChem: 68057
Zinc: ZINC91356164
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol)
Mass (g/mol) 174.141
Molar Refractivity
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings 2
TPSA 0.00
Hetero Atoms 0
Heavy Atoms 0
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 242.00 to 245.00
Vapor Pressure (mmHg@25.00 °C) 0.053
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 3.609
iLOGP 1.97
XLOGP3 2.00
WLOGP 3.33
MLOGP 0.45
ESOL Log S -2.27
ESOL Solubility (mg/ml) 1.02
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -4.28
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -0.99
Silicos-IT Solubility (mg/ml) 19.5
Silicos-IT Solubility (mol/l) 0.1
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -6.03
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.137
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.351
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
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 1
OCT2 inhibitor 0