PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 9H-Xanthene-2-carboxylic acid
PCNDIDOT1070
Pubchem CID : 12439784
Molecular formula: C14H10O3

Molecular weight : 226.230

Canonical SMILES : C1C2=CC=CC=C2OC3=C1C=C(C=C3)C(=O)O

Synonymes : 9H-Xanthene-2-carboxylic acid|40274-68-8|9H-Xanthene-2-carboxylicacid|SCHEMBL6621488|DTXSID40498326|MFCD13152316|s11956|FT-0747747

Structure
3D structure 2D structure
12439784
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H10O3
Molecular weight (g/mol) : 226.230
Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.070
Num. rotatable bonds : 1
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 62.930
Plasma TPSA : 46.530

Lipophilicity

Log Po/w (iLOGP) : 1.880
Log Po/w (XLOGP3) : 3.760
Log Po/w (WLOGP) : 3.080
Log Po/w (MLOGP) : 2.680
Log Po/w (SILICOS-IT) : 2.960
Consensus Log Po/w : 2.870

Water Solubility

Log S (ESOL) : -4.070
Solubility : 1.94E-02 mg/ml; 8.56E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.430
Solubility : 8.40E-03 mg/ml; 3.71E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.310
Solubility : 1.11E-02 mg/ml; 4.92E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : 0.129
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 : 0.850

Phytochemical classification

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