Phytochemical Database for Neurological Disease

Phytochemical Name : 3,4-Dihydroxybenzoate

Pubchem CID : 54675866

Molecular formula: C7H5O4-

Molecular weight : 153.110

Canonical SMILES : C1=CC(=C(C=C1C(=O)O)O)[O-]

Synonymes : 3,4-dihydroxybenzoate|1ykp|NSC16631|DB03946|4-10-00-01459 (Beilstein Handbook Reference)|SMR000528167|C00230|D-3487|2buv|4,5-dihydroxybenzoate|3,4-DHBA|37580_FLUKA|CHEBI:36241|TULIP017459|AIDS002961|AIDS082396|AIDS-002961|AIDS-082396|c0120|Benzoic acid, 3,4-dihydroxy- (9CI)|Q27104346

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H5O4-

Molecular weight (g/mol) : 153.110

Num. heavy atoms : 11

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 2

Molar Refractivity : 35.560

Plasma TPSA : 80.590

Lipophilicity

Log P_o/w (iLOGP) : 0.660

Log P_o/w (XLOGP3) : 1.150

Log P_o/w (WLOGP) : 1.230

Log P_o/w (MLOGP) : 0.400

Log P_o/w (SILICOS-IT) : 0.260

Consensus Log P_o/w : 0.740

Water Solubility

Log S (ESOL) : -1.850

Solubility : 2.16E+00 mg/ml; 1.41E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.440

Solubility : 5.60E-01 mg/ml; 3.66E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -0.600

Solubility : 3.80E+01 mg/ml; 2.48E-01 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 79.269

BBB permeant : 0.056

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) : -2.724

Druglikeness

Bioavailability Score : 0.560

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Benzene and substituted derivatives

Subclass : Benzoic acids and derivatives

Parent Level 1 : Hydroxybenzoic acid derivatives