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Maltyl isobutyrate

Odors

Receptor Interaction

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2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

25784876

Gonzalez-Kristeller DC, do Nascimento JB, Galante PA, Malnic B. Identification of agonists for a group of human odorant receptors. Front Pharmacol. 2015 Mar 3;6:35. doi: 10.3389/fphar.2015.00035.

General Information

Common Name: Maltyl isobutyrate
IUPAC Name: (2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
Molecular Formula: C5H11NS2
SMILES: CC1=C(C(=O)C=CO1)OC(=O)C(C)C
Inchi: 1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
Inchi Key: VSBHYRPUJHEOBE-UHFFFAOYSA-N
Cas No: 65416-14-0

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 3354132
Zinc: ZINC2384607
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 149.28
Mass (g/mol) 196.074
Molar Refractivity 46.37
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 67.34
Hetero Atoms 4
Heavy Atoms 8
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 125.00 @ 0.10 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00028
Vapor Density (Air =1)
Fraction Csp3 1.00
LogP 1.51
iLOGP 1.81
XLOGP3 1.07
WLOGP 0.54
MLOGP 0.76
ESOL Log S -1.31
ESOL Solubility (mg/ml) 7.35
ESOL Solubility (mol/l) 0.049
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.25
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.06
Silicos-IT Solubility (mg/ml) 13.1
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) -6.45
Bioavailability Score 0.55
Caco2 0
Human Intestinal Absorption 1
Plasm Protein Binding 0.865
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.098
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