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2-Tridecanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Tridecanone
IUPAC Name: tridecan-2-one
Molecular Formula: C13H26O
SMILES: CCCCCCCCCCCC(=O)C
Inchi: 1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3
Inchi Key: CYIFVRUOHKNECG-UHFFFAOYSA-N
Cas No: 593-08-8

Functional Group

Ketones

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 0
Veber Violations 0
Egan Violations 0
Muegge Violations 3

Cross References

PubChem: 11622
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 198.34
Mass (g/mol) 198.198
Molar Refractivity 64.80
Net Charge
HBD
HBA 1
Rt Bonds 10
Rings
TPSA 17.07
Hetero Atoms
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C) 29.00 to 31.00
Boiling Point (°C@760.00mm Hg) 134.00 @ 10.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.016
Vapor Density (Air =1)
Fraction Csp3 0.92
LogP
iLOGP 3.56
XLOGP3 5.17
WLOGP 4.50
MLOGP 3.54
ESOL Log S -3.67
ESOL Solubility (mg/ml) 0.043
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.27
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -4.66
Silicos-IT Solubility (mg/ml) 0
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) -3.84
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.719
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.874
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