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

Dehydroacetic acid

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Dehydroacetic acid
IUPAC Name: 3-acetyl-6-methylpyran-2,4-dione
Molecular Formula: C8H8O4
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
Inchi: 1S/C8H8O4/c1-4-3-6(10)7(5(2)9)8(11)12-4/h3,7H,1-2H3
Inchi Key: 3-acetyl-6-methylpyran-2,4-dione
Cas No: 520-45-6

Functional Group

Drug Likeness

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

Cross References

PubChem: 122903
Zinc: ZINC32911469
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.15
Mass (g/mol) 168.042
Molar Refractivity 39.67
Net Charge -1
HBD
HBA 4
Rt Bonds 1
Rings 1
TPSA 60.44
Hetero Atoms 4
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C) 108.00 to 109.00
Boiling Point (°C@760.00mm Hg) 270.00 
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.38
LogP 0.221
iLOGP 1.08
XLOGP3 0.26
WLOGP 0.22
MLOGP -0.46
ESOL Log S -0.98
ESOL Solubility (mg/ml) 17.6
ESOL Solubility (mol/l) 0.105
ESOL Class: esol_class Very soluble
Ali Log S -1.09
Ali Solubility (mg/ml) 13.7
Ali Solubility (mol/l) 0.08
Ali Class Very soluble
Silicos-IT LogSw -1.02
Silicos-IT Solubility (mg/ml) 15.9
Silicos-IT Solubility (mol/l) 0.09
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.14
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.7
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.208
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
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