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Tiglyl tiglate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Tiglyl tiglate
IUPAC Name: [(E)-2-methylbut-2-enyl] (E)-2-methylbut-2-enoate
Molecular Formula: C15H24
SMILES: CC=C(C)COC(=O)C(=CC)C
Inchi: 1S/C10H16O2/c1-5-8(3)7-12-10(11)9(4)6-2/h5-6H,7H2,1-4H3/b8-5+,9-6+
Inchi Key: QJXVZKLQKPUDPW-XVYDYJIPSA-N
Cas No: 72845-40-0

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 5281188
Zinc: ZINC1531176
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 168.115
Molar Refractivity 68.78
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 2
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 216.00 to 218.00
Vapor Pressure (mmHg@25.00 °C) 0.127
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 2.462
iLOGP 3.29
XLOGP3 4.38
WLOGP 4.73
MLOGP 4.63
ESOL Log S -3.87
ESOL Solubility (mg/ml) 0.028
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.10
Ali Solubility (mg/ml) 0.02
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -3.77
Silicos-IT Solubility (mg/ml) 0.03
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -4.44
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.622
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.656
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