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5-Methylhexyl acetate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 5-Methylhexyl acetate
IUPAC Name: 5-methylhexyl acetate
Molecular Formula: C7H14O2S
SMILES: CC(C)CCCCOC(=O)C
Inchi: 1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
Inchi Key: OOYBITFWBADNKC-UHFFFAOYSA-N
Cas No: 180348-60-1

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 22182954
Zinc: ZINC95618232
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 162.25
Mass (g/mol) 158.131
Molar Refractivity 44.64
Net Charge
HBD
HBA 2
Rt Bonds 5
Rings
TPSA 51.60
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 175.00 to 176.00
Vapor Pressure (mmHg@25.00 °C) 1.09
Vapor Density (Air =1)
Fraction Csp3 0.86
LogP 2.376
iLOGP 2.36
XLOGP3 1.50
WLOGP 1.69
MLOGP 1.63
ESOL Log S -1.46
ESOL Solubility (mg/ml) 5.61
ESOL Solubility (mol/l) 0.035
ESOL Class: esol_class Very soluble
Ali Log S -2.19
Ali Solubility (mg/ml) 1.04
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.69
Silicos-IT Solubility (mg/ml) 3.32
Silicos-IT Solubility (mol/l) 0.02
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.79
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.465
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