Phytochemical Database for Neurological Disease

Phytochemical Name : Proglobeflowery acid

Pubchem CID : 132759

Molecular formula: C13H16O4

Molecular weight : 236.260

Canonical SMILES : CC(=CCC1=C(C(=CC(=C1)C(=O)O)OC)O)C

Synonymes : Proglobeflowery acid|146367-85-3|3-Methoxy-4-hydroxy-5-(3'-methyl-2')butylenylbenzoic acid|4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)benzoic acid|CHEBI:84442|DTXSID00163361|Benzoic acid, 4-hydroxy-3-methoxy-5-(3-methyl-2-butenyl)-

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H16O4

Molecular weight (g/mol) : 236.260

Num. heavy atoms : 17

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.310

Num. rotatable bonds : 4

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 65.640

Plasma TPSA : 66.760

Lipophilicity

Log P_o/w (iLOGP) : 2.360

Log P_o/w (XLOGP3) : 2.990

Log P_o/w (WLOGP) : 2.610

Log P_o/w (MLOGP) : 2.120

Log P_o/w (SILICOS-IT) : 2.390

Consensus Log P_o/w : 2.490

Water Solubility

Log S (ESOL) : -3.190

Solubility : 1.54E-01 mg/ml; 6.52E-04 mol/l

Class : Soluble

Log S (Ali) : -4.060

Solubility : 2.08E-02 mg/ml; 8.79E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -2.600

Solubility : 5.93E-01 mg/ml; 2.51E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000

BBB permeant : -0.001

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) : -2.728

Druglikeness

Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Methoxybenzoic acids and derivatives