Phytochemical Database for Neurological Disease

Phytochemical Name : Leptodactylone

Pubchem CID : 442134

Molecular formula: C11H10O5

Molecular weight : 222.190

Canonical SMILES : COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC

Synonymes : Leptodactylone|CHEBI:6411|CHEMBL595334|61899-44-3|C09271|AC1L9CAZ|8-hydroxy-5,7-dimethoxychromen-2-one|5,7-dimethoxy-8-hydroxycoumarin|DTXSID80331748|8-hydroxy-5,7-dimethoxy-chromen-2-one|Q27107198

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C11H10O5

Molecular weight (g/mol) : 222.190

Num. heavy atoms : 16

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.180

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 57.490

Plasma TPSA : 68.900

Lipophilicity

Log P_o/w (iLOGP) : 2.050

Log P_o/w (XLOGP3) : 1.500

Log P_o/w (WLOGP) : 1.520

Log P_o/w (MLOGP) : 0.490

Log P_o/w (SILICOS-IT) : 1.940

Consensus Log P_o/w : 1.500

Water Solubility

Log S (ESOL) : -2.490

Solubility : 7.14E-01 mg/ml; 3.21E-03 mol/l

Class : Soluble

Log S (Ali) : -2.550

Solubility : 6.20E-01 mg/ml; 2.79E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.300

Solubility : 1.12E-01 mg/ml; 5.02E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.345

BBB permeant : -0.262

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) : -2.997

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Phenylpropanoids and polyketides

Class : Coumarins and derivatives

Subclass : Hydroxycoumarins

Parent Level 1 : Hydroxycoumarins