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5-Hydroxymethylfurfural

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 5-Hydroxymethylfurfural
IUPAC Name: 5-(hydroxymethyl)furan-2-carbaldehyde
Molecular Formula: C6H6O3
SMILES: C1=C(OC(=C1)C=O)CO
Inchi: 1S/C6H6O3/c7-3-5-1-2-6(4-8)9-5/h1-3,8H,4H2
Inchi Key: NOEGNKMFWQHSLB-UHFFFAOYSA-N
Cas No: 67-47-0

Functional Group

Alcohols
Aldehydes
Esters
Furan

Drug Likeness

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

Cross References

PubChem: 237332
Zinc: ZINC900788
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.11
Mass (g/mol) 126.032
Molar Refractivity 30.22
Net Charge
HBD 1
HBA 3
Rt Bonds 2
Rings 1
TPSA 50.44
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C) 32.00 to 35.00
Boiling Point (°C@760.00mm Hg) 291.00 to 292.00
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.17
LogP 0.584
iLOGP 0.91
XLOGP3 -0.58
WLOGP 0.43
MLOGP -1.06
ESOL Log S -0.54
ESOL Solubility (mg/ml) 36.7
ESOL Solubility (mol/l) 0.291
ESOL Class: esol_class Very soluble
Ali Log S -0.01
Ali Solubility (mg/ml) 124
Ali Solubility (mol/l) 0.98
Ali Class Very soluble
Silicos-IT LogSw -1.35
Silicos-IT Solubility (mg/ml) 5.67
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.48
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.707
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.863
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