Phytochemical Database for Neurological Disease

Phytochemical Name : Calodendrolide

Pubchem CID : 478835

Molecular formula: C15H16O4

Molecular weight : 260.279

Canonical SMILES : CC1=CCCC2(C13C(O3)C(=O)OC2C4=COC=C4)C

Synonymes : Calodendrolide|CHEMBL256319|35986-56-2

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C15H16O4

Molecular weight (g/mol) : 260.279

Num. heavy atoms : 19

Num. arom. heavy atoms : 5

Fraction Csp3 : 0.530

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 67.080

Plasma TPSA : 51.970

Lipophilicity

Log P_o/w (iLOGP) : 2.590

Log P_o/w (XLOGP3) : 1.650

Log P_o/w (WLOGP) : 2.440

Log P_o/w (MLOGP) : 1.480

Log P_o/w (SILICOS-IT) : 3.010

Consensus Log P_o/w : 2.230

Water Solubility

Log S (ESOL) : -2.620

Solubility : 6.22E-01 mg/ml; 2.39E-03 mol/l

Class : Soluble

Log S (Ali) : -2.350

Solubility : 1.15E+00 mg/ml; 4.42E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -3.520

Solubility : 7.93E-02 mg/ml; 3.05E-04 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 97.763

BBB permeant : 0.587

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) : -2.963

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Dioxepanes

Subclass : 1,4-dioxepanes

Parent Level 1 : 1,4-dioxepanes