Phytochemical Database for Neurological Disease

Phytochemical Name : Sessilifoliamide B

Pubchem CID : 12116760

Molecular formula: C17H27NO3

Molecular weight : 293.400

Canonical SMILES : CCC(C1CCCCN2C1CCC2=O)C3CC(C(=O)O3)C

Synonymes : Sessilifoliamide B

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C17H27NO3

Molecular weight (g/mol) : 293.400

Num. heavy atoms : 21

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.880

Num. rotatable bonds : 3

Num. H-bond acceptors : 3

Num. H-bond donors : 0

Molar Refractivity : 85.790

Plasma TPSA : 46.610

Lipophilicity

Log P_o/w (iLOGP) : 2.810

Log P_o/w (XLOGP3) : 2.700

Log P_o/w (WLOGP) : 2.370

Log P_o/w (MLOGP) : 2.610

Log P_o/w (SILICOS-IT) : 2.670

Consensus Log P_o/w : 2.630

Water Solubility

Log S (ESOL) : -3.160

Solubility : 2.02E-01 mg/ml; 6.89E-04 mol/l

Class : Soluble

Log S (Ali) : -3.330

Solubility : 1.37E-01 mg/ml; 4.66E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -2.640

Solubility : 6.75E-01 mg/ml; 2.30E-03 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.858

BBB permeant : 0.128

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) : -3.222

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pyrroloazepines

Parent Level 1 : Pyrroloazepines