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Furfuryl alcohol

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Furfuryl alcohol
IUPAC Name: furan-2-ylmethanol
Molecular Formula: C5H6O2
SMILES: C1=COC(=C1)CO
Inchi: 1S/C5H6O2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Inchi Key: XPFVYQJUAUNWIW-UHFFFAOYSA-N
Cas No: 98-00-0

Functional Group

Alcohols
Furan

Drug Likeness

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

Cross References

PubChem: 7361
Zinc: ZINC1648266
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 98.10
Mass (g/mol) 98.037
Molar Refractivity 24.84
Net Charge
HBD 1
HBA 2
Rt Bonds 1
Rings 1
TPSA 33.37
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 5
Melting Point (°C) -29.00 to -28.00
Boiling Point (°C@760.00mm Hg) 169.00 to 171.00
Vapor Pressure (mmHg@25.00 °C) 1.009
Vapor Density (Air =1) 3.4
Fraction Csp3 0.20
LogP 0.772
iLOGP 1.49
XLOGP3 0.28
WLOGP 0.62
MLOGP -0.47
ESOL Log S -1.09
ESOL Solubility (mg/ml) 8.03
ESOL Solubility (mol/l) 0.082
ESOL Class: esol_class Very soluble
Ali Log S -0.54
Ali Solubility (mg/ml) 28.1
Ali Solubility (mol/l) 0.29
Ali Class Very soluble
Silicos-IT LogSw -1.36
Silicos-IT Solubility (mg/ml) 4.3
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.70
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.252
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.881
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Danger
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