Phytochemical Database for Neurological Disease

Phytochemical Name : Isophthalate

Pubchem CID : 5461079

Molecular formula: C8H4O4-2

Molecular weight : 164.110

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

Synonymes : Isophthalate|benzene-1,3-dicarboxylate|isophthalate(2-)|WLN: QVR CVQ|MLS001075180|NSC15310|NCGC00164010-01|SMR000112097|Isophthalic acid dianion|1,3-benzenedicarboxylate|55185-18-7|I19209_ALDRICH|CHEBI:30803|m-benzene-1,3-dicarboxylic acid|AIDS018124|AIDS-018124|PB256786246|Q27113988

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C8H4O4-2

Molecular weight (g/mol) : 164.110

Num. heavy atoms : 12

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.000

Num. rotatable bonds : 0

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 36.480

Plasma TPSA : 80.260

Lipophilicity

Log P_o/w (iLOGP) : 0.750

Log P_o/w (XLOGP3) : 1.660

Log P_o/w (WLOGP) : -1.590

Log P_o/w (MLOGP) : 1.200

Log P_o/w (SILICOS-IT) : 0.610

Consensus Log P_o/w : 0.530

Water Solubility

Log S (ESOL) : -2.140

Solubility : 1.19E+00 mg/ml; 7.22E-03 mol/l

Class : Soluble

Log S (Ali) : -2.960

Solubility : 1.80E-01 mg/ml; 1.10E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.140

Solubility : 1.20E+01 mg/ml; 7.29E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 77.604

BBB permeant : -0.086

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) : -2.735

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 : Phthalic acid and derivatives