PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Hodgkinsine
PCNDIDH0048
Pubchem CID : 442105
Molecular formula: C33H38N6

Molecular weight : 518.700

Canonical SMILES : CN1CCC2(C1NC3=CC=CC=C32)C4=C5C(=CC=C4)C6(CCN(C6N5)C)C78CCN(C7NC9=CC=CC=C89)C

Synonymes : Hodgkinsine|18210-71-4|C33H38N6|C33-H38-N6|C09211|CHEBI:5741|SCHEMBL1006038|DTXSID60939524|Q5876160

Structure
3D structure 2D structure
442105
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C33H38N6
Molecular weight (g/mol) : 518.700
Num. heavy atoms : 39
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.450
Num. rotatable bonds : 2
Num. H-bond acceptors : 6
Num. H-bond donors : 3
Molar Refractivity : 177.540
Plasma TPSA : 45.810

Lipophilicity

Log Po/w (iLOGP) : 3.730
Log Po/w (XLOGP3) : 5.730
Log Po/w (WLOGP) : 1.550
Log Po/w (MLOGP) : 4.510
Log Po/w (SILICOS-IT) : 3.270
Consensus Log Po/w : 3.760

Water Solubility

Log S (ESOL) : -6.880
Solubility : 6.91E-05 mg/ml; 1.33E-07 mol/l
Class : Poorly soluble
Log S (Ali) : -6.460
Solubility : 1.80E-04 mg/ml; 3.47E-07 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.140
Solubility : 3.78E-07 mg/ml; 7.29E-10 mol/l
Class : Poorly soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 96.229
BBB permeant : 0.145
P-gp substrate : No
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) : -2.735

Druglikeness

Lipinski : 2
Ghose : 3
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.170

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Indoles and derivatives
Subclass : Pyrroloindoles
Parent Level 1 : Pyrroloindoles