Phytochemical Database for Neurological Disease

Phytochemical Name : 2,5-Dibutylfuran

Pubchem CID : 586437

Molecular formula: C12H20O

Molecular weight : 180.290

Canonical SMILES : CCCCC1=CC=C(O1)CCCC

Synonymes : 2,5-Dibutylfuran|72636-53-4|Furan, 2,5-dibutyl-|2,5-Dibutylfuran #|SCHEMBL4312689|DTXSID70342989

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C12H20O

Molecular weight (g/mol) : 180.290

Num. heavy atoms : 13

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.670

Num. rotatable bonds : 6

Num. H-bond acceptors : 1

Num. H-bond donors : 0

Molar Refractivity : 57.480

Plasma TPSA : 13.140

Lipophilicity

Log P_o/w (iLOGP) : 3.340

Log P_o/w (XLOGP3) : 4.450

Log P_o/w (WLOGP) : 3.960

Log P_o/w (MLOGP) : 2.720

Log P_o/w (SILICOS-IT) : 4.260

Consensus Log P_o/w : 3.750

Water Solubility

Log S (ESOL) : -3.650

Solubility : 4.04E-02 mg/ml; 2.24E-04 mol/l

Class : Soluble

Log S (Ali) : -4.440

Solubility : 6.47E-03 mg/ml; 3.59E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.810

Solubility : 2.77E-03 mg/ml; 1.54E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.641

BBB permeant : 0.520

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -1.365

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Fatty Acyls

Subclass : Fatty acids and conjugates

Parent Level 1 : Heterocyclic fatty acids