Phytochemical Database for Neurological Disease

Phytochemical Name : CID 5200420

Pubchem CID : 5200420

Molecular formula: C27H43NO2

Molecular weight : 413.600

Canonical SMILES : CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1

Synonymes : solasodine|Prestwick_1042|Prestwick0_000663|Prestwick1_000663|Prestwick2_000663|SPBio_002646|SCHEMBL8583465|CHEBI:95154|HMS1570E07|LSM-6427|AKOS016347435|Q27166949

Structure
3D structure	2D structure

MOL

SMILES

Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C27H43NO2

Molecular weight (g/mol) : 413.600

Num. heavy atoms : 30

Num. arom. heavy atoms : 0

Fraction Csp3 : 0.930

Num. rotatable bonds : 0

Num. H-bond acceptors : 3

Num. H-bond donors : 2

Molar Refractivity : 127.230

Plasma TPSA : 41.490

Lipophilicity

Log P_o/w (iLOGP) : 4.160

Log P_o/w (XLOGP3) : 5.390

Log P_o/w (WLOGP) : 4.910

Log P_o/w (MLOGP) : 4.940

Log P_o/w (SILICOS-IT) : 3.970

Consensus Log P_o/w : 4.670

Water Solubility

Log S (ESOL) : -5.800

Solubility : 6.55E-04 mg/ml; 1.58E-06 mol/l

Class : Moderately soluble

Log S (Ali) : -6.020

Solubility : 3.99E-04 mg/ml; 9.65E-07 mol/l

Class : Poorly soluble

Log S (SILICOS-IT) : -4.800

Solubility : 6.50E-03 mg/ml; 1.57E-05 mol/l

Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.324

BBB permeant : 0.035

P-gp substrate : Yes

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) : -3.230

Druglikeness

Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds

Superclass : Lipids and lipid-like molecules

Class : Steroids and steroid derivatives

Subclass : Steroidal alkaloids

Parent Level 1 : Spirosolanes and derivatives