PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Methoxychelidonine
PCNDIDM0058
Pubchem CID : 101601460
Molecular formula: C20H15NO6

Molecular weight : 365.300

Canonical SMILES : COC1=C2C(=CC3=CC(=C4C5=C(CNC4=C31)C6=C(C=C5)OCO6)O)OCO2

Synonymes : Methoxychelidonine

Structure
3D structure 2D structure
101601460
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H15NO6
Molecular weight (g/mol) : 365.300
Num. heavy atoms : 27
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.200
Num. rotatable bonds : 1
Num. H-bond acceptors : 7
Num. H-bond donors : 2
Molar Refractivity : 100.310
Plasma TPSA : 78.410

Lipophilicity

Log Po/w (iLOGP) : 2.860
Log Po/w (XLOGP3) : 3.600
Log Po/w (WLOGP) : 2.880
Log Po/w (MLOGP) : 1.790
Log Po/w (SILICOS-IT) : 3.480
Consensus Log Po/w : 2.920

Water Solubility

Log S (ESOL) : -4.750
Solubility : 6.56E-03 mg/ml; 1.80E-05 mol/l
Class : Moderately soluble
Log S (Ali) : -4.930
Solubility : 4.26E-03 mg/ml; 1.17E-05 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.920
Solubility : 4.37E-04 mg/ml; 1.20E-06 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.909
BBB permeant : -0.698
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -2.742

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 : Benzophenanthridine alkaloids
Subclass : Dihydrobenzophenanthridine alkaloids
Parent Level 1 : Dihydrobenzophenanthridine alkaloids