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2-Furoic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: 2-Furoic acid
IUPAC Name: furan-2-carboxylic acid
Molecular Formula: C5H4O3
SMILES: C1=COC(=C1)C(=O)O
Inchi: 1S/C5H4O3/c6-5(7)4-2-1-3-8-4/h1-3H,(H,6,7)
Inchi Key: SMNDYUVBFMFKNZ-UHFFFAOYSA-N
Cas No: 88-14-2

Functional Group

Drug Likeness

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

Cross References

PubChem: 6919
Zinc: ZINC158555
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 112.08
Mass (g/mol) 112.016
Molar Refractivity 25.67
Net Charge -1
HBD 1
HBA 3
Rt Bonds 1
Rings 1
TPSA 50.44
Hetero Atoms 3
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C) 130.00 to 133.00
Boiling Point (°C@760.00mm Hg) 230.00 to 232.00
Vapor Pressure (mmHg@25.00 °C) 0.033
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 0.978
iLOGP 0.83
XLOGP3 0.64
WLOGP 0.98
MLOGP -0.36
ESOL Log S -1.33
ESOL Solubility (mg/ml) 5.19
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -1.27
Ali Solubility (mg/ml) 5.96
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.92
Silicos-IT Solubility (mg/ml) 13.4
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.53
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.699
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.572
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