PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 1-Methyl-3-propan-2-yloxycyclohexane
PCNDIDOT0434
Pubchem CID : 5319690
Molecular formula: C10H20O

Molecular weight : 156.260

Canonical SMILES : CC1CCCC(C1)OC(C)C

Synonymes : SCHEMBL8295326

Structure
3D structure 2D structure
5319690
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H20O
Molecular weight (g/mol) : 156.260
Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 2
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 49.160
Plasma TPSA : 9.230

Lipophilicity

Log Po/w (iLOGP) : 2.910
Log Po/w (XLOGP3) : 3.130
Log Po/w (WLOGP) : 2.990
Log Po/w (MLOGP) : 2.450
Log Po/w (SILICOS-IT) : 2.490
Consensus Log Po/w : 2.790

Water Solubility

Log S (ESOL) : -2.650
Solubility : 3.51E-01 mg/ml; 2.25E-03 mol/l
Class : Soluble
Log S (Ali) : -2.990
Solubility : 1.59E-01 mg/ml; 1.02E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.020
Solubility : 1.49E+00 mg/ml; 9.51E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.633
BBB permeant : 0.663
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) : -1.751

Druglikeness

Lipinski : 0
Ghose : 1
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organic oxygen compounds
Class : Organooxygen compounds
Subclass : Ethers
Parent Level 1 : Dialkyl ethers