PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Iboxygaine
PCNDIDI0002
Pubchem CID : 71656190
Molecular formula: C20H26N2O2

Molecular weight : 326.400

Canonical SMILES : CC(C1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)O

Synonymes : Iboxygaine|Kimvuline|(-)-Iboxygaine|82-55-3|(4alpha)-12-Methoxyibogamin-20S-ol|Ibogamin-20-ol, 12-methoxy-, (4alpha,20S)-|DTXSID90231508

Structure
3D structure 2D structure
71656190
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H26N2O2
Molecular weight (g/mol) : 326.400
Num. heavy atoms : 24
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.600
Num. rotatable bonds : 2
Num. H-bond acceptors : 3
Num. H-bond donors : 2
Molar Refractivity : 99.620
Plasma TPSA : 48.490

Lipophilicity

Log Po/w (iLOGP) : 2.950
Log Po/w (XLOGP3) : 2.770
Log Po/w (WLOGP) : 2.530
Log Po/w (MLOGP) : 2.350
Log Po/w (SILICOS-IT) : 3.060
Consensus Log Po/w : 2.730

Water Solubility

Log S (ESOL) : -3.750
Solubility : 5.75E-02 mg/ml; 1.76E-04 mol/l
Class : Soluble
Log S (Ali) : -3.440
Solubility : 1.17E-01 mg/ml; 3.60E-04 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.150
Solubility : 2.31E-02 mg/ml; 7.06E-05 mol/l
Class : Moderately soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 92.723
BBB permeant : 0.041
P-gp substrate : Yes
Metabolism CYP2D6 substrate : Yes
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.931

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 : Ibogan-type alkaloids
Subclass :
Parent Level 1 : Ibogan-type alkaloids