Phytochemical Database for Neurological Disease

Phytochemical Name : 2'-Hydroxymollugin

Pubchem CID : 46187192

Molecular formula: C17H16O5

Molecular weight : 300.300

Canonical SMILES : CC1(C(=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)O)C

Synonymes : 3-Hydroxymollugin|2'-Hydroxymollugin|SCHEMBL16453579|AKOS040735708

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H16O5

Molecular weight (g/mol) : 300.300

Num. heavy atoms : 22

Num. arom. heavy atoms : 10

Fraction Csp3 : 0.240

Num. rotatable bonds : 2

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 82.940

Plasma TPSA : 75.990

Lipophilicity

Log P_o/w (iLOGP) : 2.400

Log P_o/w (XLOGP3) : 3.510

Log P_o/w (WLOGP) : 3.290

Log P_o/w (MLOGP) : 1.710

Log P_o/w (SILICOS-IT) : 2.800

Consensus Log P_o/w : 2.740

Water Solubility

Log S (ESOL) : -4.120

Solubility : 2.29E-02 mg/ml; 7.63E-05 mol/l

Class : Moderately soluble

Log S (Ali) : -4.790

Solubility : 4.88E-03 mg/ml; 1.62E-05 mol/l

Class : Moderately soluble

Log S (SILICOS-IT) : -4.070

Solubility : 2.54E-02 mg/ml; 8.45E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.197

BBB permeant : 0.061

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : No

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.838

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Naphthopyrans

Parent Level 1 : Naphthopyrans