Phytochemical Database for Neurological Disease

Phytochemical Name : 11-Phenoxyundecanoic acid

Pubchem CID : 81597

Molecular formula: C17H26O3

Molecular weight : 278.400

Canonical SMILES : C1=CC=C(C=C1)OCCCCCCCCCCC(=O)O

Synonymes : 11-Phenoxyundecanoic acid|7170-44-7|Undecanoic acid, 11-phenoxy-|EINECS 230-520-5|Undecanoic acid,11-phenoxy-|NSC408534|11-phenoxy undecanoic acid|11-phenoxy-undecanoic acid|SCHEMBL503552|DTXSID70221922|11-Phenoxyundecanoic acid, 97%|AKOS015893929|NSC 408534|NSC-408534|FT-0694335

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H26O3

Molecular weight (g/mol) : 278.400

Num. heavy atoms : 20

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.590

Num. rotatable bonds : 12

Num. H-bond acceptors : 3

Num. H-bond donors : 1

Molar Refractivity : 82.780

Plasma TPSA : 46.530

Lipophilicity

Log P_o/w (iLOGP) : 3.790

Log P_o/w (XLOGP3) : 5.170

Log P_o/w (WLOGP) : 4.660

Log P_o/w (MLOGP) : 3.530

Log P_o/w (SILICOS-IT) : 4.530

Consensus Log P_o/w : 4.340

Water Solubility

Log S (ESOL) : -4.250

Solubility : 1.55E-02 mg/ml; 5.58E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -5.890

Solubility : 3.56E-04 mg/ml; 1.28E-06 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -5.560

Solubility : 7.72E-04 mg/ml; 2.77E-06 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.213

BBB permeant : -0.108

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.717

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenol ethers

Parent Level 1 : Phenol ethers