OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

5-Methylfurfural

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5-Methylfurfural
IUPAC Name: 5-methylfuran-2-carbaldehyde
Molecular Formula: C6H6O2
SMILES: CC1=CC=C(O1)C=O
Inchi: 1S/C6H6O2/c1-5-2-3-6(4-7)8-5/h2-4H,1H3
Inchi Key: OUDFNZMQXZILJD-UHFFFAOYSA-N
Cas No: 620-02-0

Functional Group

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: 12097
Zinc: ZINC900814
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 110.11
Mass (g/mol) 110.037
Molar Refractivity 29.06
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings 1
TPSA 30.21
Hetero Atoms 2
Heavy Atoms 8
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 187.00 to 189.00
Vapor Pressure (mmHg@25.00 °C) 0.644
Vapor Density (Air =1) 3.7
Fraction Csp3 0.17
LogP 1.401
iLOGP 1.33
XLOGP3 0.67
WLOGP 1.40
MLOGP -0.18
ESOL Log S -1.34
ESOL Solubility (mg/ml) 5.02
ESOL Solubility (mol/l) 0.046
ESOL Class: esol_class Very soluble
Ali Log S -0.88
Ali Solubility (mg/ml) 14.5
Ali Solubility (mol/l) 0.13
Ali Class Very soluble
Silicos-IT LogSw -1.88
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.50
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.783
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.859
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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