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2,3-Butanedione

Odors

Receptor Interaction

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

Odor Profile

Strength: high
Threshold: 8.6 ppb

General Information

Common Name: 2,3-Butanedione
IUPAC Name: butane-2,3-dione
Molecular Formula: C4H6O2
SMILES: CC(=O)C(=O)C
Inchi: 1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
Inchi Key: QSJXEFYPDANLFS-UHFFFAOYSA-N
Cas No: 431-03-8

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 650
Zinc: ZINC1532732
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 86.09
Mass (g/mol) 86.037
Molar Refractivity 21.74
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 34.14
Hetero Atoms 2
Heavy Atoms 6
Aromatic Heavy Atoms 0
Melting Point (°C) -2.4
Boiling Point (°C@760.00mm Hg) 87.00 to 88.00
Vapor Pressure (mmHg@25.00 °C) 56.8
Vapor Density (Air =1) 2.9
Fraction Csp3 0.50
LogP 0.164
iLOGP 1.19
XLOGP3 -1.34
WLOGP 0.16
MLOGP -0.43
ESOL Log S 0.54
ESOL Solubility (mg/ml) 296
ESOL Solubility (mol/l) 3.44
ESOL Class: esol_class Highly soluble
Ali Log S 1.12
Ali Solubility (mg/ml) 1140
Ali Solubility (mol/l) 13.3
Ali Class Highly soluble
Silicos-IT LogSw -0.45
Silicos-IT Solubility (mg/ml) 30.8
Silicos-IT Solubility (mol/l) 0.36
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.78
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.235
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 0.746
Carcinogenicity (Binary) 1
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