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7-Tetradecen-2-one, (7E)-

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 7-Tetradecen-2-one, (7E)-
IUPAC Name: tetradec-7-en-2-one
Molecular Formula: C14H26O
SMILES: CCCCCCC=CCCCCC(=O)C
Inchi: 1S/C14H26O/c1-3-4-5-6-7-8-9-10-11-12-13-14(2)15/h8-9H,3-7,10-13H2,1-2H3
Inchi Key: ZFQMGOCRWDJUCX-UHFFFAOYSA-N
Cas No: 146955-45-5

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 53427622
Zinc: ZINC100104940
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 210.36
Mass (g/mol) 210.198
Molar Refractivity 69.14
Net Charge
HBD
HBA 1
Rt Bonds 10
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 15
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 310.17 
Vapor Pressure (mmHg@25.00 °C) 0.001
Vapor Density (Air =1)
Fraction Csp3 0.79
LogP 4.662
iLOGP 3.66
XLOGP3 4.72
WLOGP 4.66
MLOGP 3.70
ESOL Log S -3.46
ESOL Solubility (mg/ml) 0.073
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -4.81
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.34
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -4.23
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.756
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.073
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