Phytochemical Database for Neurological Disease

Phytochemical Name : Sessilifoliamide E

Pubchem CID : 102153649

Molecular formula: C22H31NO6

Molecular weight : 405.500

Canonical SMILES : CCC1C2C(C(C(=O)O2)C)C3CC(N(C3=O)CCCCC1=O)C4CC(C(=O)O4)C

Synonymes : Sessilifoliamide E

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H31NO6

Molecular weight (g/mol) : 405.500

Num. heavy atoms : 29

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.820

Num. rotatable bonds : 2

Num. H-bond acceptors : 6

Num. H-bond donors : 0

Molar Refractivity : 109.190

Plasma TPSA : 89.980

Lipophilicity

Log P_o/w (iLOGP) : 2.270

Log P_o/w (XLOGP3) : 2.070

Log P_o/w (WLOGP) : 1.730

Log P_o/w (MLOGP) : 1.930

Log P_o/w (SILICOS-IT) : 2.050

Consensus Log P_o/w : 2.010

Water Solubility

Log S (ESOL) : -3.530

Solubility : 1.21E-01 mg/ml; 2.98E-04 mol/l

Class : Soluble

Log S (Ali) : -3.590

Solubility : 1.05E-01 mg/ml; 2.58E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.890

Solubility : 5.26E-01 mg/ml; 1.30E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 98.159

BBB permeant : -0.606

P-gp substrate : No

Metabolism CYP2D6 substrate : No

Metabolism CYP3A4 substrate : Yes

CYP1A2 inhibitor : No

CYP2C19 inhibitor : No

CYP2C9 inhibitor : No

CYP2D6 inhibitor : No

CYP3A4 inhibitor : No

Log Kp (skin permeation) : -3.781

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Lactones

Subclass : Gamma butyrolactones

Parent Level 1 : Gamma butyrolactones