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Isobutyl angelate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isobutyl angelate
IUPAC Name: 2-methylpropyl (Z)-2-methylbut-2-enoate
Molecular Formula: C9H16O2
SMILES: CC=C(C)C(=O)OCC(C)C
Inchi: 1S/C9H16O2/c1-5-8(4)9(10)11-6-7(2)3/h5,7H,6H2,1-4H3/b8-5-
Inchi Key: XDEGQMQKHFPBEW-YVMONPNESA-N
Cas No: 7779-81-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 5367807
Zinc: ZINC5132507
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 156.115
Molar Refractivity 46.19
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 176.00 to 177.00
Vapor Pressure (mmHg@25.00 °C) 0.617
Vapor Density (Air =1)
Fraction Csp3 0.67
LogP 2.152
iLOGP 2.75
XLOGP3 2.89
WLOGP 2.15
MLOGP 2.17
ESOL Log S -2.37
ESOL Solubility (mg/ml) 0.674
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -3.10
Ali Solubility (mg/ml) 0.12
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.65
Silicos-IT Solubility (mg/ml) 3.52
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) -5.20
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.752
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.3
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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