Phytochemical Database for Neurological Disease

Phytochemical Name : Sarracine

Pubchem CID : 5281746

Molecular formula: C18H27NO5

Molecular weight : 337.400

Canonical SMILES : CC=C(C)C(=O)OC1CCN2C1C(CC2)COC(=O)C(=CC)CO

Synonymes : Sarracine|2492-09-3|C18H27NO5|CHEBI:9037|SCHEMBL21065392|7-Angelyl-9-sarracinylplatynecine|AKOS040762302|Q27108228

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H27NO5

Molecular weight (g/mol) : 337.400

Num. heavy atoms : 24

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.670

Num. rotatable bonds : 8

Num. H-bond acceptors : 6

Num. H-bond donors : 1

Molar Refractivity : 94.010

Plasma TPSA : 76.070

Lipophilicity

Log P_o/w (iLOGP) : 3.430

Log P_o/w (XLOGP3) : 1.840

Log P_o/w (WLOGP) : 1.060

Log P_o/w (MLOGP) : 1.430

Log P_o/w (SILICOS-IT) : 1.840

Consensus Log P_o/w : 1.920

Water Solubility

Log S (ESOL) : -2.560

Solubility : 9.23E-01 mg/ml; 2.73E-03 mol/l

Class : Soluble

Log S (Ali) : -3.060

Solubility : 2.95E-01 mg/ml; 8.75E-04 mol/l

Class : Soluble

Log S (SILICOS-IT) : -1.390

Solubility : 1.38E+01 mg/ml; 4.09E-02 mol/l

Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.409

BBB permeant : -0.495

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) : -3.268

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Organoheterocyclic compounds

Class : Pyrrolizidines

Parent Level 1 : Pyrrolizidines