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2-Sec-Butylcyclohexanone

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Sec-Butylcyclohexanone
IUPAC Name: 2-butan-2-ylcyclohexan-1-one
Molecular Formula: C10H18O
SMILES: CCC(C)C1CCCCC1=O
Inchi: 1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3
Inchi Key: RQXTZKGDMNIWJF-UHFFFAOYSA-N
Cas No: 14765-30-1

Functional Group

Ketones

Drug Likeness

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

Cross References

PubChem: 61771
Zinc: ZINC1577442
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 154.25
Mass (g/mol) 154.136
Molar Refractivity 48.27
Net Charge
HBD
HBA 1
Rt Bonds 2
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 76.00 to 78.00 @ 8.00 mm Hg
Vapor Pressure (mmHg@25.00 °C) 0.163
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.792
iLOGP 2.44
XLOGP3 2.84
WLOGP 2.79
MLOGP 2.30
ESOL Log S -2.45
ESOL Solubility (mg/ml) 0.543
ESOL Solubility (mol/l) 0.004
ESOL Class: esol_class Soluble
Ali Log S -2.86
Ali Solubility (mg/ml) 0.22
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.42
Silicos-IT Solubility (mg/ml) 0.59
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) -5.22
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.043
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.369
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