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cis-3-Hexenyl tiglate

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: cis-3-Hexenyl tiglate
IUPAC Name: [(Z)-hex-3-enyl] (E)-2-methylbut-2-enoate
Molecular Formula: C8H10O3S
SMILES: CCC=CCCOC(=O)C(=CC)C
Inchi: 1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5+
Inchi Key: JNWQKXUWZWKUAY-JQEGGOPCSA-N
Cas No: 67883-79-8

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: 15461361
Zinc: ZINC14438713
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 186.23
Mass (g/mol) 182.131
Molar Refractivity 47.36
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 64.74
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 5
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 140.00 @ 30.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.0306
Vapor Density (Air =1) >1
Fraction Csp3 0.38
LogP 2.852
iLOGP 2.32
XLOGP3 2.02
WLOGP 2.52
MLOGP 0.44
ESOL Log S -2.25
ESOL Solubility (mg/ml) 1.06
ESOL Solubility (mol/l) 0.006
ESOL Class: esol_class Soluble
Ali Log S -3.01
Ali Solubility (mg/ml) 0.18
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.61
Silicos-IT Solubility (mg/ml) 0.46
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.00
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.968
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.754
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