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Sedanolide

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Sedanolide
IUPAC Name: 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
Molecular Formula: C8H15NO
SMILES: CCCCC1C2CCCC=C2C(=O)O1
Inchi: 1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
Inchi Key: UPJFTVFLSIQQAV-UHFFFAOYSA-N
Cas No: 6415-59-4

Functional Group

Furan
Ketones

Drug Likeness

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

Cross References

PubChem: 5018391
Zinc: ZINC2555622
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.21
Mass (g/mol) 194.131
Molar Refractivity 41.40
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings 2
TPSA 33.02
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C) 88.00 to 89.00
Boiling Point (°C@760.00mm Hg) 334.00 to 335.00
Vapor Pressure (mmHg@25.00 °C) 0.000124
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.829
iLOGP 2.29
XLOGP3 2.20
WLOGP 2.11
MLOGP 1.15
ESOL Log S -1.71
ESOL Solubility (mg/ml) 2.78
ESOL Solubility (mol/l) 0.02
ESOL Class: esol_class Very soluble
Ali Log S -2.53
Ali Solubility (mg/ml) 0.42
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.50
Silicos-IT Solubility (mg/ml) 0.45
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) -5.60
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.794
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.632
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