Phytochemical Database for Neurological Disease

Phytochemical Name : Dibutylphenol

Pubchem CID : 3015343

Molecular formula: C14H22O

Molecular weight : 206.320

Canonical SMILES : CCCCC1=C(C(=CC=C1)O)CCCC

Synonymes : Dibutylphenol|2,3-dibutylphenol|Phenol, 2,3-dibutyl-|EINECS 248-146-6|26967-68-0|77MU0P1N8F|Phenol, dibutyl-|UNII-77MU0P1N8F|SCHEMBL162389|DTXSID20181466|138151-64-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H22O

Molecular weight (g/mol) : 206.320

Num. heavy atoms : 15

Num. arom. heavy atoms : 12

Fraction Csp3 : 0.150

Num. rotatable bonds : 6

Num. H-bond acceptors : 1

Num. H-bond donors : 1

Molar Refractivity : 98.880

Plasma TPSA : 85.220

Lipophilicity

Log P_o/w (iLOGP) : 3.760

Log P_o/w (XLOGP3) : 3.570

Log P_o/w (WLOGP) : 3.170

Log P_o/w (MLOGP) : 2.140

Log P_o/w (SILICOS-IT) : 3.630

Consensus Log P_o/w : 3.250

Water Solubility

Log S (ESOL) : -4.110

Solubility : 2.75E-02 mg/ml; 7.72E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.050

Solubility : 3.21E-03 mg/ml; 9.01E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.250

Solubility : 2.00E-02 mg/ml; 5.62E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 91.789

BBB permeant : 0.684

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : Yes

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.216

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : 1-hydroxy-4-unsubstituted benzenoids

Parent Level 1 : 1-hydroxy-4-unsubstituted benzenoids