PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Isopropyl-2,5-dimethylcyclohexanone
PCNDIDOT0616
Pubchem CID : 543517
Molecular formula: C11H20O

Molecular weight : 168.280

Canonical SMILES : CC1CCC(C(=O)C1)(C)C(C)C

Synonymes : 2-Isopropyl-2,5-dimethylcyclohexanone|Cyclohexanone, 2-isopropyl-2,5-dimethyl-|20144-44-9|DTXSID40337589|2-Isopropyl-2,5-dimethylcyclohexanone #

Structure
3D structure 2D structure
543517
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H20O
Molecular weight (g/mol) : 168.280
Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.910
Num. rotatable bonds : 1
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 52.820
Plasma TPSA : 17.070

Lipophilicity

Log Po/w (iLOGP) : 2.480
Log Po/w (XLOGP3) : 3.100
Log Po/w (WLOGP) : 3.040
Log Po/w (MLOGP) : 2.590
Log Po/w (SILICOS-IT) : 3.110
Consensus Log Po/w : 2.860

Water Solubility

Log S (ESOL) : -2.770
Solubility : 2.86E-01 mg/ml; 1.70E-03 mol/l
Class : Soluble
Log S (Ali) : -3.130
Solubility : 1.26E-01 mg/ml; 7.47E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.780
Solubility : 2.77E-01 mg/ml; 1.64E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.238
BBB permeant : 0.596
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -1.821

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Lipids and lipid-like molecules
Class : Prenol lipids
Subclass : Monoterpenoids
Parent Level 1 : Menthane monoterpenoids