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Lilac aldehyde

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Lilac aldehyde
IUPAC Name: 2-(5-ethenyl-5-methyloxolan-2-yl)propanal
Molecular Formula: C10H16O2
SMILES: CC(C=O)C1CCC(O1)(C)C=C
Inchi: 1S/C10H16O2/c1-4-10(3)6-5-9(12-10)8(2)7-11/h4,7-9H,1,5-6H2,2-3H3
Inchi Key: YPZQHCLBLRWNMJ-UHFFFAOYSA-N
Cas No: 67920-63-2

Functional Group

Aldehydes
Furan

Drug Likeness

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

Cross References

PubChem: 155007
Zinc: ZINC897525
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 168.23
Mass (g/mol) 168.115
Molar Refractivity 48.92
Net Charge
HBD
HBA 2
Rt Bonds 3
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 12
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 56.00 to 60.00 @ 1.40 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.1
Vapor Density (Air =1)
Fraction Csp3 0.70
LogP 1.945
iLOGP 2.32
XLOGP3 1.50
WLOGP 1.95
MLOGP 1.27
ESOL Log S -1.63
ESOL Solubility (mg/ml) 3.94
ESOL Solubility (mol/l) 0.023
ESOL Class: esol_class Very soluble
Ali Log S -1.66
Ali Solubility (mg/ml) 3.68
Ali Solubility (mol/l) 0.02
Ali Class Very soluble
Silicos-IT LogSw -1.70
Silicos-IT Solubility (mg/ml) 3.36
Silicos-IT Solubility (mol/l) 0.02
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 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.682
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.587
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 0
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