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Glyceryl 3-oxohexanoate

Odors

Receptor Interaction

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

Odor Profile

Strength: low

General Information

Common Name: Glyceryl 3-oxohexanoate
IUPAC Name: 3-oxohexanoic acid;propane-1,2,3-triol
Molecular Formula: C9H18O6
SMILES: CCCC(=O)CC(=O)O.C(C(CO)O)O
Inchi: 1S/C6H10O3.C3H8O3/c1-2-3-5(7)4-6(8)9;4-1-3(6)2-5/h2-4H2,1H3,(H,8,9);3-6H,1-2H2
Inchi Key: GPNRMAGWMDIOKQ-UHFFFAOYSA-N
Cas No: 91052-72-1

Functional Group

Alcohols
Esters

Drug Likeness

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

Cross References

PubChem: 133082061
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 222.24
Mass (g/mol) 222.110338
Molar Refractivity 52.95
Net Charge
HBD 4
HBA 6
Rt Bonds 6
Rings
TPSA 115.06
Hetero Atoms
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C) 41.00 to 44.00
Boiling Point (°C@760.00mm Hg) 349.00 to 352.00
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.78
LogP
iLOGP 1.19
XLOGP3 -1.29
WLOGP -0.84
MLOGP -1.20
ESOL Log S -0.01
ESOL Solubility (mg/ml) 218
ESOL Solubility (mol/l) 0.979
ESOL Class: esol_class Very soluble
Ali Log S -0.63
Ali Solubility (mg/ml) 52.2
Ali Solubility (mol/l) 0.24
Ali Class Very soluble
Silicos-IT LogSw -0.77
Silicos-IT Solubility (mg/ml) 38
Silicos-IT Solubility (mol/l) 0.17
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -8.57
Bioavailability Score 0.56
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding -0.139
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.142
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