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Diacetyl trimer

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Diacetyl trimer
IUPAC Name: 1-(2-acetyl-6a-hydroxy-2,3a,5-trimethyl-6H-furo[2,3-d][1,3]dioxol-5-yl)ethanone
Molecular Formula: C12H18O6
SMILES: CC(=O)C1(CC2(C(O1)(OC(O2)(C)C(=O)C)C)O)C
Inchi: 1S/C12H18O6/c1-7(13)9(3)6-12(15)11(5,16-9)17-10(4,18-12)8(2)14/h15H,6H2,1-5H3
Inchi Key: TXTNKDRGVWKECN-UHFFFAOYSA-N
Cas No: 18114-49-3

Functional Group

Alcohols
Ketones

Drug Likeness

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

Cross References

PubChem: 193527
Zinc: ZINC3650145
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 258.27
Mass (g/mol) 258.11
Molar Refractivity 60.54
Net Charge
HBD 1
HBA 6
Rt Bonds 2
Rings 2
TPSA 82.06
Hetero Atoms 6
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 90.00 to 91.00
Boiling Point (°C@760.00mm Hg) 370.00 to 371.00  
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 0.511
iLOGP 2.00
XLOGP3 -0.62
WLOGP 0.51
MLOGP -0.31
ESOL Log S -0.92
ESOL Solubility (mg/ml) 31.1
ESOL Solubility (mol/l) 0.121
ESOL Class: esol_class Very soluble
Ali Log S -0.63
Ali Solubility (mg/ml) 60.4
Ali Solubility (mol/l) 0.23
Ali Class Very soluble
Silicos-IT LogSw -1.70
Silicos-IT Solubility (mg/ml) 5.15
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.32
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.362
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.421
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 1
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