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Hexyl tiglate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Hexyl tiglate
IUPAC Name: hexyl (E)-2-methylbut-2-enoate
Molecular Formula: C9H8O3
SMILES: CCCCCCOC(=O)C(=CC)C
Inchi: 1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5H,4,6-9H2,1-3H3/b10-5+
Inchi Key: JTCIUOKKVACNCK-BJMVGYQFSA-N
Cas No: 16930-96-4

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: 637523
Zinc: ZINC2018241
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 164.16
Mass (g/mol) 184.146
Molar Refractivity 45.13
Net Charge
HBD 2
HBA 3
Rt Bonds 2
Rings
TPSA 57.53
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 6
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 108.00 @ 16.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.052
Vapor Density (Air =1)
Fraction Csp3 0.00
LogP 3.076
iLOGP 0.95
XLOGP3 1.46
WLOGP 1.38
MLOGP 1.28
ESOL Log S -2.02
ESOL Solubility (mg/ml) 1.58
ESOL Solubility (mol/l) 0.01
ESOL Class: esol_class Soluble
Ali Log S -2.27
Ali Solubility (mg/ml) 0.87
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.28
Silicos-IT Solubility (mg/ml) 8.67
Silicos-IT Solubility (mol/l) 0.05
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.26
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.952
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.164
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