PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Kakkatin
PCNDIDK0020
Pubchem CID : 21676194
Molecular formula: C16H12O5

Molecular weight : 284.260

Canonical SMILES : COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O

Synonymes : Kakkatin|SCHEMBL11336575|7-Methoxy-4',6-dihydroxyisoflavone|7-methoxy-6,4'-dihydroxyisoflavone|LMPK12050103

Structure
3D structure 2D structure
21676194
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C16H12O5
Molecular weight (g/mol) : 284.260
Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.060
Num. rotatable bonds : 2
Num. H-bond acceptors : 5
Num. H-bond donors : 2
Molar Refractivity : 78.460
Plasma TPSA : 79.900

Lipophilicity

Log Po/w (iLOGP) : 2.230
Log Po/w (XLOGP3) : 2.440
Log Po/w (WLOGP) : 2.880
Log Po/w (MLOGP) : 0.770
Log Po/w (SILICOS-IT) : 3.030
Consensus Log Po/w : 2.270

Water Solubility

Log S (ESOL) : -3.570
Solubility : 7.63E-02 mg/ml; 2.68E-04 mol/l
Class : Soluble
Log S (Ali) : -3.760
Solubility : 4.93E-02 mg/ml; 1.73E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.100
Solubility : 2.25E-03 mg/ml; 7.91E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.535
BBB permeant : -0.320
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.745

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 : Isoflavonoids
Subclass : O-methylated isoflavonoids
Parent Level 1 : 7-O-methylated isoflavonoids