PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Zizyphusine
PCNDIDZ0011
Pubchem CID : 102063083
Molecular formula: C20H24NO4+

Molecular weight : 342.400

Canonical SMILES : C[N+]1(CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)OC)O)O)C

Synonymes : Zizyphusine|107446-79-7

Structure
3D structure 2D structure
102063083
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24NO4+
Molecular weight (g/mol) : 342.400
Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.400
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 2
Molar Refractivity : 101.870
Plasma TPSA : 58.920

Lipophilicity

Log Po/w (iLOGP) : -0.650
Log Po/w (XLOGP3) : 2.740
Log Po/w (WLOGP) : 2.310
Log Po/w (MLOGP) : -1.710
Log Po/w (SILICOS-IT) : 0.590
Consensus Log Po/w : 0.660

Water Solubility

Log S (ESOL) : -3.910
Solubility : 4.19E-02 mg/ml; 1.22E-04 mol/l
Class : Soluble
Log S (Ali) : -3.630
Solubility : 7.99E-02 mg/ml; 2.33E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.690
Solubility : 7.04E-04 mg/ml; 2.06E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.658
BBB permeant : -0.634
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.746

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Alkaloids and derivatives
Class : Aporphines
Subclass :
Parent Level 1 : Aporphines