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Anethofuran

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Anethofuran
IUPAC Name: (3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
Molecular Formula: C10H16O
SMILES: CC1COC2C1CCC(=C2)C
Inchi: 1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1
Inchi Key: KBPPPUZMFQKLNP-UTLUCORTSA-N
Cas No: 74410-10-9

Functional Group

Ethers

Drug Likeness

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

Cross References

PubChem: 126537
Zinc: ZINC6031291
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.23
Mass (g/mol) 152.12
Molar Refractivity 46.57
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 2
TPSA 9.23
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 207.00 to 208.00
Vapor Pressure (mmHg@25.00 °C) 0.331
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 2.378
iLOGP 2.49
XLOGP3 1.90
WLOGP 2.38
MLOGP 2.30
ESOL Log S -1.98
ESOL Solubility (mg/ml) 1.59
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -1.72
Ali Solubility (mg/ml) 2.92
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.66
Silicos-IT Solubility (mg/ml) 3.37
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.88
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.499
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.473
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 0
OCT2 inhibitor 0