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2-Octanone, oxime

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Octanone, oxime
IUPAC Name: (NE)-N-octan-2-ylidenehydroxylamine
Molecular Formula: C8H17NO
SMILES: CCCCCCC(=NO)C
Inchi: 1S/C8H17NO/c1-3-4-5-6-7-8(2)9-10/h10H,3-7H2,1-2H3/b9-8+
Inchi Key: GZRPVYSKBVDCBV-CMDGGOBGSA-N
Cas No: 7207-49-0

Functional Group

Oximes

Drug Likeness

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

Cross References

PubChem: 9562584
Zinc: ZINC14616810
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 143.23
Mass (g/mol) 143.131
Molar Refractivity 44.98
Net Charge
HBD 1
HBA 2
Rt Bonds 5
Rings
TPSA 32.59
Hetero Atoms 2
Heavy Atoms 10
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 227.48
Vapor Pressure (mmHg@25.00 °C) 0.028
Vapor Density (Air =1)
Fraction Csp3 0.88
LogP 2.807
iLOGP 2.39
XLOGP3 2.66
WLOGP 2.81
MLOGP 1.96
ESOL Log S -2.07
ESOL Solubility (mg/ml) 1.21
ESOL Solubility (mol/l) 0.008
ESOL Class: esol_class Soluble
Ali Log S -3.00
Ali Solubility (mg/ml) 0.15
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 0.96
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) -5.29
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.536
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.61
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