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Furfuryl formate

Odors

Receptor Interaction

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

General Information

Common Name: Furfuryl formate
IUPAC Name: furan-2-ylmethyl formate
Molecular Formula: C6H6O3
SMILES: C1=COC(=C1)COC=O
Inchi: 1S/C6H6O3/c7-5-8-4-6-2-1-3-9-6/h1-3,5H,4H2
Inchi Key: FPRQARNPKWVCNI-UHFFFAOYSA-N
Cas No: 13493-97-5

Functional Group

Esters
Furan

Drug Likeness

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

Cross References

PubChem: 556916
Zinc: ZINC32225611
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.11
Mass (g/mol) 126.032
Molar Refractivity 30.16
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings 1
TPSA 39.44
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 170.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 1.438
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 0.953
iLOGP 1.56
XLOGP3 0.72
WLOGP 0.80
MLOGP -0.25
ESOL Log S -1.29
ESOL Solubility (mg/ml) 6.49
ESOL Solubility (mol/l) 0.052
ESOL Class: esol_class Very soluble
Ali Log S -1.13
Ali Solubility (mg/ml) 9.42
Ali Solubility (mol/l) 0.07
Ali Class Very soluble
Silicos-IT LogSw -1.66
Silicos-IT Solubility (mg/ml) 2.74
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) -6.56
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.379
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.75
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