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beta-Sinensal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: beta-Sinensal
IUPAC Name: (2E,6E)-2,6-dimethyl-10-methylidenedodeca-2,6,11-trienal
Molecular Formula: C10H16
SMILES: CC(=CCCC(=C)C=C)CCC=C(C)C=O
Inchi: 1S/C15H22O/c1-5-13(2)8-6-9-14(3)10-7-11-15(4)12-16/h5,9,11-12H,1-2,6-8,10H2,3-4H3/b14-9+,15-11+
Inchi Key: NOPLRNXKHZRXHT-YFVJMOTDSA-N
Cas No: 60066-88-8

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 5281535
Zinc: ZINC4652355
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 136.23
Mass (g/mol) 218.167
Molar Refractivity 48.76
Net Charge
HBD
HBA 0
Rt Bonds 3
Rings
TPSA 0.00
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 331.00 to 333.00
Vapor Pressure (mmHg@25.00 °C) 0.000137
Vapor Density (Air =1)
Fraction Csp3 0.40
LogP 4.381
iLOGP 2.80
XLOGP3 4.26
WLOGP 3.48
MLOGP 3.56
ESOL Log S -3.17
ESOL Solubility (mg/ml) 0.092
ESOL Solubility (mol/l) 0.001
ESOL Class: esol_class Soluble
Ali Log S -3.97
Ali Solubility (mg/ml) 0.01
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.04
Silicos-IT Solubility (mg/ml) 1.24
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption Low
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.11
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.572
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 1.546
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