PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Nubigenol
PCNDIDN0108
Pubchem CID : 12110863
Molecular formula: C15H14O6

Molecular weight : 290.270

Canonical SMILES : C1=CC(=CC=C1CC(C(=O)C2=C(C=C(C=C2O)O)O)O)O

Synonymes : Nubigenol|52482-97-0|LMPK12120579

Structure
3D structure 2D structure
12110863
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H14O6
Molecular weight (g/mol) : 290.270
Num. heavy atoms : 21
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.130
Num. rotatable bonds : 4
Num. H-bond acceptors : 6
Num. H-bond donors : 5
Molar Refractivity : 75.180
Plasma TPSA : 118.220

Lipophilicity

Log Po/w (iLOGP) : 1.260
Log Po/w (XLOGP3) : 2.070
Log Po/w (WLOGP) : 1.300
Log Po/w (MLOGP) : 0.290
Log Po/w (SILICOS-IT) : 1.400
Consensus Log Po/w : 1.260

Water Solubility

Log S (ESOL) : -3.100
Solubility : 2.29E-01 mg/ml; 7.90E-04 mol/l
Class : Soluble
Log S (Ali) : -4.180
Solubility : 1.91E-02 mg/ml; 6.58E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.440
Solubility : 1.07E+00 mg/ml; 3.67E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 53.331
BBB permeant : -0.932
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) : -2.735

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Linear 1,3-diarylpropanoids
Subclass : Chalcones and dihydrochalcones
Parent Level 1 : 2'-Hydroxy-dihydrochalcones