PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Ethyl isopropyl ether
PCNDIDE0092
Pubchem CID : 12256
Molecular formula: C5H12O

Molecular weight : 88.150

Canonical SMILES : CCOC(C)C

Synonymes : ETHYL ISOPROPYL ETHER|2-Ethoxypropane|625-54-7|Propane, 2-ethoxy-|Ether, ethyl isopropyl|Isopropyl ethyl ether|EINECS 210-900-7|BRN 1730945|Methylather|ethylisopropyl ether|Ethyl iso-propyl ether|(CH3)2CHOC2H5|DTXSID5060805|MFCD00043532|LS-67838|E0416|FT-0612222|D90509|Q24764257

Structure
3D structure 2D structure
12256
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C5H12O
Molecular weight (g/mol) : 88.150
Num. heavy atoms : 6
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 : 27.230
Plasma TPSA : 9.230

Lipophilicity

Log Po/w (iLOGP) : 2.120
Log Po/w (XLOGP3) : 0.890
Log Po/w (WLOGP) : 1.430
Log Po/w (MLOGP) : 1.160
Log Po/w (SILICOS-IT) : 0.830
Consensus Log Po/w : 1.280

Water Solubility

Log S (ESOL) : -0.820
Solubility : 1.35E+01 mg/ml; 1.53E-01 mol/l
Class : Very soluble
Log S (Ali) : -0.670
Solubility : 1.89E+01 mg/ml; 2.14E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.130
Solubility : 6.47E+00 mg/ml; 7.35E-02 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.476
BBB permeant : 0.143
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) : -1.944

Druglikeness

Lipinski : 0
Ghose : 3
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