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2,3-Dimethylbenzofuran

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,3-Dimethylbenzofuran
IUPAC Name: 2,3-dimethyl-1-benzofuran
Molecular Formula: C9H12O
SMILES: CC1=C(OC2=CC=CC=C12)C
Inchi: 1S/C10H10O/c1-7-8(2)11-10-6-4-3-5-9(7)10/h3-6H,1-2H3
Inchi Key: YGBXXWTZWLALGR-UHFFFAOYSA-N
Cas No: 3782-00-1

Functional Group

Furan

Drug Likeness

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

Cross References

PubChem: 2734646
Zinc: ZINC2555390
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.19
Mass (g/mol) 146.073
Molar Refractivity 42.18
Net Charge
HBD 1
HBA 1
Rt Bonds 2
Rings 2
TPSA 20.23
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 101.00 to 102.00 @ 19.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.101
Vapor Density (Air =1)
Fraction Csp3 0.33
LogP 3.05
iLOGP 2.15
XLOGP3 1.95
WLOGP 1.81
MLOGP 2.19
ESOL Log S -2.22
ESOL Solubility (mg/ml) 0.811
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -2.00
Ali Solubility (mg/ml) 1.36
Ali Solubility (mol/l) 0.01
Ali Class Very soluble
Silicos-IT LogSw -2.63
Silicos-IT Solubility (mg/ml) 0.32
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.75
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.007
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.808
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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 0
OCT2 inhibitor 0