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2,3-Pentanedione

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: 2,3-Pentanedione
IUPAC Name: pentane-2,3-dione
Molecular Formula: C5H8O2
SMILES: CCC(=O)C(=O)C
Inchi: 1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3
Inchi Key: TZMFJUDUGYTVRY-UHFFFAOYSA-N
Cas No: 600-14-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 11747
Zinc: ZINC1683666
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.12
Mass (g/mol) 100.052
Molar Refractivity 26.55
Net Charge
HBD
HBA 2
Rt Bonds 2
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -52
Boiling Point (°C@760.00mm Hg) 108.00 to 112.00
Vapor Pressure (mmHg@25.00 °C) 20
Vapor Density (Air =1) 3.4
Fraction Csp3 0.60
LogP 0.554
iLOGP 1.47
XLOGP3 0.06
WLOGP 0.55
MLOGP -0.02
ESOL Log S -0.37
ESOL Solubility (mg/ml) 43.1
ESOL Solubility (mol/l) 0.43
ESOL Class: esol_class Very soluble
Ali Log S -0.33
Ali Solubility (mg/ml) 46.8
Ali Solubility (mol/l) 0.47
Ali Class Very soluble
Silicos-IT LogSw -0.88
Silicos-IT Solubility (mg/ml) 13.3
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.87
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.226
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.4
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