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Cycloheptadecanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Cycloheptadecanone
IUPAC Name: cycloheptadecanone
Molecular Formula: C17H32O
SMILES: C1CCCCCCCCC(=O)CCCCCCC1
Inchi: 1S/C17H32O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-16H2
Inchi Key: KBQDZEMXPBDNGH-UHFFFAOYSA-N
Cas No: 3661-77-6

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 77226
Zinc: ZINC5189332
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 252.44
Mass (g/mol) 252.245
Molar Refractivity 81.92
Net Charge
HBD
HBA 1
Rt Bonds 0
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 18
Aromatic Heavy Atoms 0
Melting Point (°C) 63.00 to 64.00
Boiling Point (°C@760.00mm Hg) 145.00 @ 0.30 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.00004
Vapor Density (Air =1)
Fraction Csp3 0.94
LogP 5.811
iLOGP 3.50
XLOGP3 6.89
WLOGP 5.81
MLOGP 4.16
ESOL Log S -5.75
ESOL Solubility (mg/ml) 0
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Moderately soluble
Ali Log S -7.06
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Poorly soluble
Silicos-IT LogSw -4.51
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 0
PgP Substrate 0
Log Kp (cm/s) -2.95
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.603
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.302
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