PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Erysothiopine
PCNDIDE0056
Pubchem CID : 131750988
Molecular formula: C19H21NO7S

Molecular weight : 407.400

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

Synonymes : Erysothiopine|CHEBI:168539|2-[(12-hydroxy-2-methoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-11-yl)oxysulonyl]acetic acid

Structure
3D structure 2D structure
131750988
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C19H21NO7S
Molecular weight (g/mol) : 407.400
Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.420
Num. rotatable bonds : 5
Num. H-bond acceptors : 8
Num. H-bond donors : 2
Molar Refractivity : 104.180
Plasma TPSA : 121.750

Lipophilicity

Log Po/w (iLOGP) : 1.840
Log Po/w (XLOGP3) : -1.300
Log Po/w (WLOGP) : 1.750
Log Po/w (MLOGP) : 1.090
Log Po/w (SILICOS-IT) : 0.330
Consensus Log Po/w : 0.740

Water Solubility

Log S (ESOL) : -1.380
Solubility : 1.72E+01 mg/ml; 4.21E-02 mol/l
Class : Very soluble
Log S (Ali) : -0.760
Solubility : 7.10E+01 mg/ml; 1.74E-01 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.460
Solubility : 1.42E+00 mg/ml; 3.49E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 56.264
BBB permeant : -1.233
P-gp substrate : No
Metabolism CYP2D6 substrate : No
Metabolism CYP3A4 substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -2.735

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