Phytochemical Database for Neurological Disease

Phytochemical Name : Pinguisone

Pubchem CID : 442388

Molecular formula: C15H20O2

Molecular weight : 232.320

Canonical SMILES : CC1CC(=O)C2(C1(CC3=C(C2C)C=CO3)C)C

Synonymes : Pinguisone|22489-40-3|C09710|(4R,4aS,7R,7aS)-4,4a,7,7a-tetramethyl-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-5-one|AC1L9CQ5|CHEBI:8216|DTXSID50331816|Q27107976

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H20O2

Molecular weight (g/mol) : 232.320

Num. heavy atoms : 17

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.670

Num. rotatable bonds : 0

Num. H-bond acceptors : 2

Num. H-bond donors : 0

Molar Refractivity : 67.360

Plasma TPSA : 30.210

Lipophilicity

Log P_o/w (iLOGP) : 2.590

Log P_o/w (XLOGP3) : 2.940

Log P_o/w (WLOGP) : 3.560

Log P_o/w (MLOGP) : 2.490

Log P_o/w (SILICOS-IT) : 3.780

Consensus Log P_o/w : 3.070

Water Solubility

Log S (ESOL) : -3.350

Solubility : 1.04E-01 mg/ml; 4.46E-04 mol/l

Class : Soluble

Log S (Ali) : -3.240

Solubility : 1.35E-01 mg/ml; 5.80E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -4.510

Solubility : 7.16E-03 mg/ml; 3.08E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.962

BBB permeant : 0.048

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : Yes

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -2.387

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Prenol lipids

Subclass : Sesquiterpenoids

Parent Level 1 : Sesquiterpenoids