PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,3-Dimethoxy-2-methylbutane
PCNDIDOT0499
Pubchem CID : 552035
Molecular formula: C7H16O2

Molecular weight : 132.200

Canonical SMILES : CC(C(C)(C)OC)OC

Synonymes : 2,3-Dimethoxy-2-methylbutane|74421-00-4|Butane, 2,3-dimethoxy-2-methyl-|SCHEMBL6670191|2,3-Dimethoxy-2-methylbutane #

Structure
3D structure 2D structure
552035
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H16O2
Molecular weight (g/mol) : 132.200
Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.000
Num. rotatable bonds : 3
Num. H-bond acceptors : 2
Num. H-bond donors : 0
Molar Refractivity : 37.970
Plasma TPSA : 18.460

Lipophilicity

Log Po/w (iLOGP) : 2.350
Log Po/w (XLOGP3) : 0.980
Log Po/w (WLOGP) : 1.450
Log Po/w (MLOGP) : 0.960
Log Po/w (SILICOS-IT) : 0.990
Consensus Log Po/w : 1.350

Water Solubility

Log S (ESOL) : -1.080
Solubility : 1.10E+01 mg/ml; 8.34E-02 mol/l
Class : Very soluble
Log S (Ali) : -0.960
Solubility : 1.46E+01 mg/ml; 1.11E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.360
Solubility : 5.78E+00 mg/ml; 4.38E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.416
BBB permeant : 0.158
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) : -2.688

Druglikeness

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

Phytochemical classification

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