PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : 3,3',4',5,8-Pentahydroxyflavone
PCNDIDOT0691
Pubchem CID : 76319461
Molecular formula: C15H10O7

Molecular weight : 302.230

Canonical SMILES : C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=CC(=C3O2)O)O)O)O)O

Synonymes : 3,5,8,3',4'-PENTAHYDROXYFLAVONE|3,3',4',5,8-Pentahydroxyflavone|CHEMBL2262576

Structure
3D structure 2D structure
76319461
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H10O7
Molecular weight (g/mol) : 302.230
Num. heavy atoms : 22
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.000
Num. rotatable bonds : 1
Num. H-bond acceptors : 7
Num. H-bond donors : 5
Molar Refractivity : 78.030
Plasma TPSA : 131.360

Lipophilicity

Log Po/w (iLOGP) : 1.840
Log Po/w (XLOGP3) : 2.170
Log Po/w (WLOGP) : 1.990
Log Po/w (MLOGP) : -0.560
Log Po/w (SILICOS-IT) : 1.540
Consensus Log Po/w : 1.400

Water Solubility

Log S (ESOL) : -3.550
Solubility : 8.46E-02 mg/ml; 2.80E-04 mol/l
Class : Soluble
Log S (Ali) : -4.560
Solubility : 8.29E-03 mg/ml; 2.74E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.240
Solubility : 1.73E-01 mg/ml; 5.73E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 80.303
BBB permeant : -1.202
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : Yes
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 : Flavonoids
Subclass : Flavones
Parent Level 1 : Flavonols