PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : N-Methylphoebine
PCNDIDN0067
Pubchem CID : 101731569
Molecular formula: C22H26NO5+

Molecular weight : 384.400

Canonical SMILES : C[N+]1(CCC2=C3C1CC4=CC5=C(C=C4C3=C(C(=C2OC)OC)OC)OCO5)C

Synonymes : N-Methylphoebine

Structure
3D structure 2D structure
101731569
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C22H26NO5+
Molecular weight (g/mol) : 384.400
Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.450
Num. rotatable bonds : 3
Num. H-bond acceptors : 5
Num. H-bond donors : 0
Molar Refractivity : 110.380
Plasma TPSA : 46.150

Lipophilicity

Log Po/w (iLOGP) : 0.220
Log Po/w (XLOGP3) : 3.230
Log Po/w (WLOGP) : 2.630
Log Po/w (MLOGP) : -1.400
Log Po/w (SILICOS-IT) : 1.480
Consensus Log Po/w : 1.230

Water Solubility

Log S (ESOL) : -4.380
Solubility : 1.61E-02 mg/ml; 4.19E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -3.870
Solubility : 5.16E-02 mg/ml; 1.34E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.690
Solubility : 7.90E-05 mg/ml; 2.06E-07 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 99.672
BBB permeant : -0.061
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) : -2.689

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