PDND
Phytochemical Database for Neurological Disorders
search icon
Advanced search
Phytochemical Name : 9-Oxoxanthene-4-carboxylic acid
PCNDIDOT1079
Pubchem CID : 410100
Molecular formula: C14H8O4

Molecular weight : 240.210

Canonical SMILES : C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)O

Synonymes : 9-Oxo-9H-xanthene-4-carboxylic acid|9-Oxoxanthene-4-carboxylic acid|CHEMBL100265|SCHEMBL3382080

Structure
3D structure 2D structure
410100
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H8O4
Molecular weight (g/mol) : 240.210
Num. heavy atoms : 18
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.000
Num. rotatable bonds : 1
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 66.950
Plasma TPSA : 67.510

Lipophilicity

Log Po/w (iLOGP) : 1.760
Log Po/w (XLOGP3) : 2.490
Log Po/w (WLOGP) : 2.640
Log Po/w (MLOGP) : 1.600
Log Po/w (SILICOS-IT) : 2.850
Consensus Log Po/w : 2.270

Water Solubility

Log S (ESOL) : -3.410
Solubility : 9.40E-02 mg/ml; 3.91E-04 mol/l
Class : Soluble
Log S (Ali) : -3.550
Solubility : 6.73E-02 mg/ml; 2.80E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.670
Solubility : 5.17E-03 mg/ml; 2.15E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : -0.158
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

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.850

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Benzopyrans
Subclass : 1-benzopyrans
Parent Level 1 : Dibenzopyrans