PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Erysovine
PCNDIDE0059
Pubchem CID : 5317203
Molecular formula: C18H21NO3

Molecular weight : 299.400

Canonical SMILES : COC1CC23C(=CCN2CCC4=CC(=C(C=C34)O)OC)C=C1

Synonymes : Erysovine|CHEMBL517778|(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-ol|466-72-8

Structure
3D structure 2D structure
5317203
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C18H21NO3
Molecular weight (g/mol) : 299.400
Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.440
Num. rotatable bonds : 2
Num. H-bond acceptors : 4
Num. H-bond donors : 1
Molar Refractivity : 88.640
Plasma TPSA : 41.930

Lipophilicity

Log Po/w (iLOGP) : 3.050
Log Po/w (XLOGP3) : 1.820
Log Po/w (WLOGP) : 1.880
Log Po/w (MLOGP) : 1.890
Log Po/w (SILICOS-IT) : 2.170
Consensus Log Po/w : 2.160

Water Solubility

Log S (ESOL) : -2.910
Solubility : 3.66E-01 mg/ml; 1.22E-03 mol/l
Class : Soluble
Log S (Ali) : -2.320
Solubility : 1.43E+00 mg/ml; 4.78E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.210
Solubility : 1.83E-01 mg/ml; 6.11E-04 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 94.300
BBB permeant : 0.357
P-gp substrate : Yes
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.081

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 : Erythrina alkaloids
Subclass : Erythrinanes
Parent Level 1 : Erythrinanes