Phytochemical Database for Neurological Disease

Phytochemical Name : Paniculide C

Pubchem CID : 101289824

Molecular formula: C15H18O5

Molecular weight : 278.300

Canonical SMILES : CC(=CCCC1=C2C(CC3(C(C2=O)O3)CO)OC1=O)C

Synonymes : Paniculide C|21764-34-1

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H18O5

Molecular weight (g/mol) : 278.300

Num. heavy atoms : 20

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.600

Num. rotatable bonds : 4

Num. H-bond acceptors : 5

Num. H-bond donors : 1

Molar Refractivity : 70.700

Plasma TPSA : 76.130

Lipophilicity

Log P_o/w (iLOGP) : 2.000

Log P_o/w (XLOGP3) : 1.000

Log P_o/w (WLOGP) : 1.060

Log P_o/w (MLOGP) : 0.700

Log P_o/w (SILICOS-IT) : 2.760

Consensus Log P_o/w : 1.500

Water Solubility

Log S (ESOL) : -1.930

Solubility : 3.26E+00 mg/ml; 1.17E-02 mol/l

Class : Very soluble

Log S (Ali) : -2.190

Solubility : 1.81E+00 mg/ml; 6.49E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.350

Solubility : 1.24E+00 mg/ml; 4.47E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 83.013

BBB permeant : -0.317

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) : -3.446

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Oxepanes

Parent Level 1 : Oxepanes