Phytochemical Database for Neurological Disease

Phytochemical Name : 2-Hydroxybenzaldehyde oxime

Pubchem CID : 7200

Molecular formula: C7H7NO2

Molecular weight : 137.140

Canonical SMILES : C1=CC=C(C(=C1)C=NO)O

Synonymes : 2-Hydroxybenzaldehyde oxime|94-67-7|2-(hydroxyiminomethyl)phenol|o-hydroxyphenylnitrone|Salicylideneaminoalcohol|2-hydroxybenzaldehyde-oxime|SCHEMBL5348198|DTXSID9052638|AKOS025243587

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C7H7NO2

Molecular weight (g/mol) : 137.140

Num. heavy atoms : 10

Num. arom. heavy atoms : 6

Fraction Csp3 : 0.000

Num. rotatable bonds : 1

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 37.850

Plasma TPSA : 52.820

Lipophilicity

Log P_o/w (iLOGP) : 1.300

Log P_o/w (XLOGP3) : 2.180

Log P_o/w (WLOGP) : 1.200

Log P_o/w (MLOGP) : 0.720

Log P_o/w (SILICOS-IT) : 1.200

Consensus Log P_o/w : 1.320

Water Solubility

Log S (ESOL) : -2.440

Solubility : 4.96E-01 mg/ml; 3.62E-03 mol/l

Class : Soluble

Log S (Ali) : -2.920

Solubility : 1.64E-01 mg/ml; 1.20E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.310

Solubility : 6.72E+00 mg/ml; 4.90E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 86.420

BBB permeant : -0.344

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) : -2.994

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Benzenoids

Class : Phenols

Subclass : 1-hydroxy-4-unsubstituted benzenoids

Parent Level 1 : 1-hydroxy-4-unsubstituted benzenoids