Allyl 2-furoate

Odors

JammyFruityCaramel4208-49-54208-49-5CaramelFruityJammy

Receptor Interaction

No receptors available

Odor Profile

Strength: medium

General Information

Common Name: Allyl 2-furoate
IUPAC Name: prop-2-enyl furan-2-carboxylate
Molecular Formula: C8H8O3
SMILES: C=CCOC(=O)C1=CC=CO1
Inchi: 1S/C8H8O3/c1-2-5-11-8(9)7-4-3-6-10-7/h2-4,6H,1,5H2
Inchi Key: SJRQTHAMRUOPBJ-UHFFFAOYSA-N
Cas No: 4208-49-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 61337
Zinc: ZINC1561522
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 152.15
Mass (g/mol) 152.047
Molar Refractivity 39.13
Net Charge
HBD
HBA 3
Rt Bonds 4
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 11
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 206.00 to 209.00
Vapor Pressure (mmHg@25.00 °C) 0.225
Vapor Density (Air =1)
Fraction Csp3 0.12
LogP 1.622
iLOGP 2.14
XLOGP3 1.64
WLOGP 1.62
MLOGP 0.62
ESOL Log S -1.89
ESOL Solubility (mg/ml) 1.97
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.26
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -2.13
Silicos-IT Solubility (mg/ml) 1.12
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.61
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.645
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