Phytochemical Database for Neurological Disease

Phytochemical Name : Sessilifoliamide A

Pubchem CID : 101244015

Molecular formula: C17H25NO4

Molecular weight : 307.400

Canonical SMILES : CCC1C2C3CCC(=O)N3CCCC2OC14CC(C(=O)O4)C

Synonymes : Sessilifoliamide A

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H25NO4

Molecular weight (g/mol) : 307.400

Num. heavy atoms : 22

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.880

Num. rotatable bonds : 1

Num. H-bond acceptors : 4

Num. H-bond donors : 0

Molar Refractivity : 84.800

Plasma TPSA : 55.840

Lipophilicity

Log P_o/w (iLOGP) : 2.620

Log P_o/w (XLOGP3) : 1.950

Log P_o/w (WLOGP) : 1.710

Log P_o/w (MLOGP) : 2.190

Log P_o/w (SILICOS-IT) : 1.770

Consensus Log P_o/w : 2.050

Water Solubility

Log S (ESOL) : -2.910

Solubility : 3.80E-01 mg/ml; 1.24E-03 mol/l

Class : Soluble

Log S (Ali) : -2.750

Solubility : 5.50E-01 mg/ml; 1.79E-03 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.350

Solubility : 1.36E+00 mg/ml; 4.43E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 95.907

BBB permeant : -0.294

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) : -3.815

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Alkaloids and derivatives

Class : Stemona alkaloids

Subclass : Stemoamide-type alkaloids

Parent Level 1 : Stemoamide-type alkaloids