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Tiglic aldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: high

General Information

Common Name: Tiglic aldehyde
IUPAC Name: (E)-2-methylbut-2-enal
Molecular Formula: C15H24
SMILES: CC=C(C)C=O
Inchi: 1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+
Inchi Key: ACWQBUSCFPJUPN-HWKANZROSA-N
Cas No: 1115-11-3

Functional Group

Aldehydes
Esters

Drug Likeness

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

Cross References

PubChem: 5321950
Zinc: ZINC1577193
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 204.35
Mass (g/mol) 84.058
Molar Refractivity 68.78
Net Charge
HBD
HBA 0
Rt Bonds 0
Rings
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 63.00 to 65.00 @ 119.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 17.107
Vapor Density (Air =1)
Fraction Csp3 0.73
LogP 1.151
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 0.685
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.432
Carcinogenicity (Binary) 1
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