Phytochemical Database for Neurological Disease

Phytochemical Name : Paniculide B

Pubchem CID : 101289823

Molecular formula: C15H20O5

Molecular weight : 280.320

Canonical SMILES : CC(=CCCC1=C2C(CC3(C(C2O)O3)CO)OC1=O)C

Synonymes : Paniculide B|21764-33-0

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O5

Molecular weight (g/mol) : 280.320

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 2

Molar Refractivity : 71.660

Plasma TPSA : 79.290

Lipophilicity

Log P_o/w (iLOGP) : 2.510

Log P_o/w (XLOGP3) : 0.210

Log P_o/w (WLOGP) : 0.850

Log P_o/w (MLOGP) : 0.790

Log P_o/w (SILICOS-IT) : 2.170

Consensus Log P_o/w : 1.310

Water Solubility

Log S (ESOL) : -1.450

Solubility : 1.00E+01 mg/ml; 3.58E-02 mol/l

Class : Very soluble

Log S (Ali) : -1.430

Solubility : 1.03E+01 mg/ml; 3.68E-02 mol/l

Class : Very soluble

Log S (SILICOS-IT) : -1.660

Solubility : 6.20E+00 mg/ml; 2.21E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 73.915

BBB permeant : -0.395

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) : -3.453

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxepanes

Parent Level 1 : Oxepanes