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3S,7,11-Trimethyl-6E,10-dodecadienal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 3S,7,11-Trimethyl-6E,10-dodecadienal
IUPAC Name: (3S,6E)-3,7,11-trimethyldodeca-6,10-dienal
Molecular Formula: C11H16O3
SMILES: CC(CCC=C(C)CCC=C(C)C)CC=O
Inchi: 1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,12,15H,5-6,8,10-11H2,1-4H3/b14-9+/t15-/m0/s1
Inchi Key: ITBYWGRSPHMAEE-HNRFISLBSA-N
Cas No: 194934-66-2

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 44256573
Zinc: ZINC5734818
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 196.24
Mass (g/mol) 222.198
Molar Refractivity 53.80
Net Charge
HBD
HBA 3
Rt Bonds 7
Rings
TPSA 39.44
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg)
Vapor Pressure (mmHg@25.00 °C)
Vapor Density (Air =1)
Fraction Csp3 0.55
LogP 4.684
iLOGP 2.58
XLOGP3 2.62
WLOGP 2.75
MLOGP 1.35
ESOL Log S -2.51
ESOL Solubility (mg/ml) 0.607
ESOL Solubility (mol/l) 0.003
ESOL Class: esol_class Soluble
Ali Log S -3.10
Ali Solubility (mg/ml) 0.16
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -3.71
Silicos-IT Solubility (mg/ml) 0.04
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) -5.64
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.717
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.259
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 1
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0