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2,6-Dimethyl-5-heptenal

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: high
Evidences:

26221959

Harini K, Sowdhamini R. Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual Screening. PLoS One. 2015 Jul 29;10(7):e0131077. doi: 10.1371/journal.pone.0131077.

General Information

Common Name: 2,6-Dimethyl-5-heptenal
IUPAC Name: 2,6-dimethylhept-5-enal
Molecular Formula: C9H16O
SMILES: CC(CCC=C(C)C)C=O
Inchi: 1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
Inchi Key: YGFGZTXGYTUXBA-UHFFFAOYSA-N
Cas No: 106-72-9

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 61016
Zinc: ZINC1718839
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 140.22
Mass (g/mol) 140.12
Molar Refractivity 45.10
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 80.00 @ 19.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.622
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 2.568
iLOGP 2.31
XLOGP3 2.55
WLOGP 2.57
MLOGP 2.28
ESOL Log S -2.05
ESOL Solubility (mg/ml) 1.24
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -2.56
Ali Solubility (mg/ml) 0.39
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.91
Silicos-IT Solubility (mg/ml) 1.72
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.34
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 0
Acute Oral Toxicity 1.702
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