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Maltyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Maltyl butyrate
IUPAC Name: (2-methyl-4-oxopyran-3-yl) butanoate
Molecular Formula: C10H12O4
SMILES: CCCC(=O)OC1=C(OC=CC1=O)C
Inchi: 1S/C10H12O4/c1-3-4-9(12)14-10-7(2)13-6-5-8(10)11/h5-6H,3-4H2,1-2H3
Inchi Key: IBRABNUUJKNXOB-UHFFFAOYSA-N
Cas No: 67860-01-9

Functional Group

Esters
Pyran

Drug Likeness

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

Cross References

PubChem: 105844
Zinc: ZINC2567758
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.20
Mass (g/mol) 196.074
Molar Refractivity 51.06
Net Charge
HBD
HBA 4
Rt Bonds 4
Rings 1
TPSA 56.51
Hetero Atoms 4
Heavy Atoms 14
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 327.00 to 329.00
Vapor Pressure (mmHg@25.00 °C) 0.000171
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 1.654
iLOGP 2.37
XLOGP3 1.29
WLOGP 1.65
MLOGP 0.34
ESOL Log S -1.92
ESOL Solubility (mg/ml) 2.35
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.08
Ali Solubility (mg/ml) 1.64
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -3.21
Silicos-IT Solubility (mg/ml) 0.12
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.58
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.886
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.337
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