OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Tert-Butyl peroxyacetate

Odors

No information available

Receptor Interaction

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

General Information

Common Name: Tert-Butyl peroxyacetate
IUPAC Name: tert-butyl ethaneperoxoate
Molecular Formula: C6H12O3
SMILES: CC(=O)OOC(C)(C)C
Inchi: 1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3
Inchi Key: SWAXTRYEYUTSAP-UHFFFAOYSA-N
Cas No: 107-71-1

Functional Group

Drug Likeness

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

Cross References

PubChem: 61019
Zinc: ZINC1708237
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 132.16
Mass (g/mol) 132.079
Molar Refractivity 33.36
Net Charge
HBD
HBA 3
Rt Bonds 3
Rings
TPSA 35.53
Hetero Atoms 3
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.83
LogP 1.28
iLOGP 2.06
XLOGP3 1.15
WLOGP 1.28
MLOGP 1.20
ESOL Log S -1.19
ESOL Solubility (mg/ml) 8.61
ESOL Solubility (mol/l) 0.065
ESOL Class: esol_class Very soluble
Ali Log S -1.49
Ali Solubility (mg/ml) 4.27
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -0.87
Silicos-IT Solubility (mg/ml) 17.7
Silicos-IT Solubility (mol/l) 0.13
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.614
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.385
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