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Propyl 2-furanacrylate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Propyl 2-furanacrylate
IUPAC Name: propyl (Z)-3-(furan-2-yl)prop-2-enoate
Molecular Formula: C10H12O3
SMILES: CCCOC(=O)C=CC1=CC=CO1
Inchi: 1S/C10H12O3/c1-2-7-13-10(11)6-5-9-4-3-8-12-9/h3-6,8H,2,7H2,1H3/b6-5-
Inchi Key: RRFBKGHLBNBFGL-WAYWQWQTSA-N
Cas No: 623-22-3

Functional Group

Acid
Alkene
Esters
Furan

Drug Likeness

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

Cross References

PubChem: 6435825
Zinc: ZINC1850957
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 180.20
Mass (g/mol) 180.079
Molar Refractivity 49.31
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 13
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 236.00 
Vapor Pressure (mmHg@25.00 °C) 0.018
Vapor Density (Air =1)
Fraction Csp3 0.30
LogP 2.246
iLOGP 2.63
XLOGP3 2.19
WLOGP 2.14
MLOGP 0.97
ESOL Log S -2.29
ESOL Solubility (mg/ml) 0.921
ESOL Solubility (mol/l) 0.005
ESOL Class: esol_class Soluble
Ali Log S -2.65
Ali Solubility (mg/ml) 0.4
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.59
Silicos-IT Solubility (mg/ml) 0.47
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) -5.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.731
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.125
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