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Isopropyl tiglate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Isopropyl tiglate
IUPAC Name: propan-2-yl (E)-2-methylbut-2-enoate
Molecular Formula: C8H14O2
SMILES: CC=C(C)C(=O)OC(C)C
Inchi: 1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+
Inchi Key: VUPBIVVRPJDWNW-FNORWQNLSA-N
Cas No: 1733-25-1

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: 5367745
Zinc: ZINC2566029
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 142.20
Mass (g/mol) 142.099
Molar Refractivity 41.38
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 73.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 1.877
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 1.904
iLOGP 2.55
XLOGP3 2.11
WLOGP 1.90
MLOGP 1.85
ESOL Log S -1.85
ESOL Solubility (mg/ml) 2
ESOL Solubility (mol/l) 0.014
ESOL Class: esol_class Very soluble
Ali Log S -2.29
Ali Solubility (mg/ml) 0.72
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.23
Silicos-IT Solubility (mg/ml) 8.35
Silicos-IT Solubility (mol/l) 0.06
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.67
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.781
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.256
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