PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Benzyl 2-hydroxy-6-methoxybenzoate
PCNDIDB0037
Pubchem CID : 6430728
Molecular formula: C15H14O4

Molecular weight : 258.269

Canonical SMILES : COC1=CC=CC(=C1C(=O)OCC2=CC=CC=C2)O

Synonymes : Benzyl 2-hydroxy-6-methoxybenzoate|24474-71-3|CHEMBL451295|DTXSID20424007|AKOS040757784|2-Hydroxy-6-methoxybenzoic acid benzyl ester|CS-0256252

Structure
3D structure 2D structure
6430728
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H14O4
Molecular weight (g/mol) : 258.269
Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.130
Num. rotatable bonds : 5
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 70.720
Plasma TPSA : 55.760

Lipophilicity

Log Po/w (iLOGP) : 2.850
Log Po/w (XLOGP3) : 3.440
Log Po/w (WLOGP) : 2.610
Log Po/w (MLOGP) : 2.470
Log Po/w (SILICOS-IT) : 2.820
Consensus Log Po/w : 2.840

Water Solubility

Log S (ESOL) : -3.750
Solubility : 4.64E-02 mg/ml; 1.80E-04 mol/l
Class : Soluble
Log S (Ali) : -4.290
Solubility : 1.32E-02 mg/ml; 5.11E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.570
Solubility : 7.03E-03 mg/ml; 2.72E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.268
BBB permeant : -0.227
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.755

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Benzene and substituted derivatives
Subclass : Benzoic acids and derivatives
Parent Level 1 : Methoxybenzoic acids and derivatives