PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 3,5-Diformyl-2,4-dihydroxy-6-methylbenzoic acid
PCNDIDOT0722
Pubchem CID : 85864742
Molecular formula: C10H8O6

Molecular weight : 224.170

Canonical SMILES : CC1=C(C(=C(C(=C1C(=O)O)O)C=O)O)C=O

Synonymes :

Structure
3D structure 2D structure
85864742
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C10H8O6
Molecular weight (g/mol) : 224.170
Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.100
Num. rotatable bonds : 3
Num. H-bond acceptors : 6
Num. H-bond donors : 3
Molar Refractivity : 53.190
Plasma TPSA : 111.900

Lipophilicity

Log Po/w (iLOGP) : -0.670
Log Po/w (XLOGP3) : 1.130
Log Po/w (WLOGP) : 0.730
Log Po/w (MLOGP) : -0.450
Log Po/w (SILICOS-IT) : 1.140
Consensus Log Po/w : 0.370

Water Solubility

Log S (ESOL) : -2.020
Solubility : 2.13E+00 mg/ml; 9.52E-03 mol/l
Class : Soluble
Log S (Ali) : -3.070
Solubility : 1.89E-01 mg/ml; 8.44E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.910
Solubility : 2.73E+01 mg/ml; 1.22E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 63.347
BBB permeant : -1.020
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) : -2.734

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
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