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Oxacycloheptadecan-2-one

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Oxacycloheptadecan-2-one
IUPAC Name: oxacycloheptadecan-2-one
Molecular Formula: C16H30O2
SMILES: C1CCCCCCCC(=O)OCCCCCCC1
Inchi: 1S/C16H30O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h1-15H2
Inchi Key: LOKPJYNMYCVCRM-UHFFFAOYSA-N
Cas No: 109-29-5

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: 7984
Zinc: ZINC3875762
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 254.41
Mass (g/mol) 254.225
Molar Refractivity 78.20
Net Charge
HBD
HBA 2
Rt Bonds 0
Rings 1
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 34
Boiling Point (°C@760.00mm Hg) 358.13
Vapor Pressure (mmHg@25.00 °C) 0.000026
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.005
iLOGP 3.51
XLOGP3 6.31
WLOGP 5.00
MLOGP 3.80
ESOL Log S -5.39
ESOL Solubility (mg/ml) 0.001
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -6.65
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -3.97
Silicos-IT Solubility (mg/ml) 0.03
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) -3.37
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.672
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.601
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