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Ethyl tiglate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Ethyl tiglate
IUPAC Name: ethyl (E)-2-methylbut-2-enoate
Molecular Formula: C6H12O
SMILES: CCOC(=O)C(=CC)C
Inchi: 1S/C7H12O2/c1-4-6(3)7(8)9-5-2/h4H,5H2,1-3H3/b6-4+
Inchi Key: OAPHLAAOJMTMLY-GQCTYLIASA-N
Cas No: 5837-78-5

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5281163
Zinc: ZINC897516
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 100.16
Mass (g/mol) 128.084
Molar Refractivity 31.64
Net Charge
HBD 1
HBA 1
Rt Bonds 3
Rings
TPSA 20.23
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 154.00 to 156.00
Vapor Pressure (mmHg@25.00 °C) 4.269
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 1.516
iLOGP 1.94
XLOGP3 1.31
WLOGP 1.33
MLOGP 1.39
ESOL Log S -1.09
ESOL Solubility (mg/ml) 8.17
ESOL Solubility (mol/l) 0.082
ESOL Class: esol_class Very soluble
Ali Log S -1.34
Ali Solubility (mg/ml) 4.63
Ali Solubility (mol/l) 0.05
Ali Class Very soluble
Silicos-IT LogSw -0.92
Silicos-IT Solubility (mg/ml) 12.1
Silicos-IT Solubility (mol/l) 0.12
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.98
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.702
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.353
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