OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

Isomenthone

Odors

Receptor Interaction

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

General Information

Common Name: Isomenthone
IUPAC Name: (2S,5S)-5-methyl-2-propan-2-ylcyclohexan-1-one
Molecular Formula: C10H18O
SMILES: CC1CCC(C(=O)C1)C(C)C
Inchi: 1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9-/m0/s1
Inchi Key: NFLGAXVYCFJBMK-IUCAKERBSA-N
Cas No: 18309-28-9

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: 6432469
Zinc: ZINC968037
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 1
Rings 1
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 205.00 to 208.00
Vapor Pressure (mmHg@25.00 °C) 0.256
Vapor Density (Air =1)
Fraction Csp3 0.90
LogP 2.648
iLOGP 2.40
XLOGP3 3.05
WLOGP 2.65
MLOGP 2.30
ESOL Log S -2.65
ESOL Solubility (mg/ml) 0.344
ESOL Solubility (mol/l) 0.002
ESOL Class: esol_class Soluble
Ali Log S -3.07
Ali Solubility (mg/ml) 0.13
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.17
Silicos-IT Solubility (mg/ml) 1.05
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) -5.08
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.751
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 1
Acute Oral Toxicity 2.959
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