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Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2-Hydroxybenzyl benzoate
PCNDIDOT0605
Pubchem CID : 12731045
Molecular formula: C14H12O3

Molecular weight : 228.240

Canonical SMILES : C1=CC=C(C=C1)C(=O)OCC2=CC=CC=C2O

Synonymes : 2-hydroxybenzyl benzoate|SCHEMBL336833|CHEMBL4469139|Benzoic acid 2-hydroxybenzyl ester|benzoic acid (2-hydroxyphenyl)-methyl ester

Structure
3D structure 2D structure
12731045
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H12O3
Molecular weight (g/mol) : 228.240
Num. heavy atoms : 17
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.070
Num. rotatable bonds : 4
Num. H-bond acceptors : 3
Num. H-bond donors : 1
Molar Refractivity : 64.230
Plasma TPSA : 46.530

Lipophilicity

Log Po/w (iLOGP) : 2.080
Log Po/w (XLOGP3) : 3.610
Log Po/w (WLOGP) : 2.600
Log Po/w (MLOGP) : 2.800
Log Po/w (SILICOS-IT) : 2.790
Consensus Log Po/w : 2.770

Water Solubility

Log S (ESOL) : -3.790
Solubility : 3.72E-02 mg/ml; 1.63E-04 mol/l
Class : Soluble
Log S (Ali) : -4.270
Solubility : 1.21E-02 mg/ml; 5.32E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.440
Solubility : 8.27E-03 mg/ml; 3.62E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 93.300
BBB permeant : 0.129
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.665

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 : Benzoic acid esters