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Butyl 2-furoate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Butyl 2-furoate
IUPAC Name: butyl furan-2-carboxylate
Molecular Formula: C9H12O3
SMILES: CCCCOC(=O)C1=CC=CO1
Inchi: 1S/C9H12O3/c1-2-3-6-12-9(10)8-5-4-7-11-8/h4-5,7H,2-3,6H2,1H3
Inchi Key: PAMQYEWNNPDBLM-UHFFFAOYSA-N
Cas No: 583-33-5

Functional Group

Esters
Furan

Drug Likeness

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

Cross References

PubChem: 11409
Zinc: ZINC1687034
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.19
Mass (g/mol) 168.079
Molar Refractivity 44.41
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 233
Vapor Pressure (mmHg@25.00 °C) 0.061
Vapor Density (Air =1)
Fraction Csp3 0.44
LogP 2.237
iLOGP 2.59
XLOGP3 2.40
WLOGP 2.24
MLOGP 1.02
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.712
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.87
Ali Solubility (mg/ml) 0.23
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.90
Silicos-IT Solubility (mg/ml) 0.21
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) -5.62
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.911
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.013
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