PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 2,4-Dihydroxy-5-methoxybenzophenone
PCNDIDOT0513
Pubchem CID : 85777815
Molecular formula: C14H12O4

Molecular weight : 244.240

Canonical SMILES : COC1=C(C=C(C(=C1)C(=O)C2=CC=CC=C2)O)O

Synonymes : 2,4-Dihydroxy-5-methoxybenzophenone|(2,4-dihydroxy-5-methoxyphenyl)phenylmethanone

Structure
3D structure 2D structure
85777815
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H12O4
Molecular weight (g/mol) : 244.240
Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.070
Num. rotatable bonds : 3
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 66.850
Plasma TPSA : 66.760

Lipophilicity

Log Po/w (iLOGP) : 2.190
Log Po/w (XLOGP3) : 3.430
Log Po/w (WLOGP) : 2.340
Log Po/w (MLOGP) : 1.410
Log Po/w (SILICOS-IT) : 2.430
Consensus Log Po/w : 2.360

Water Solubility

Log S (ESOL) : -3.810
Solubility : 3.78E-02 mg/ml; 1.55E-04 mol/l
Class : Soluble
Log S (Ali) : -4.510
Solubility : 7.50E-03 mg/ml; 3.07E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.850
Solubility : 3.47E-02 mg/ml; 1.42E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.703
BBB permeant : -0.256
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) : -2.757

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 : Benzophenones
Parent Level 1 : Benzophenones