PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : praeroside IV
PCNDIDP0149
Pubchem CID : 44144278
Molecular formula: C20H24O9

Molecular weight : 408.400

Canonical SMILES : CC1(C(CC2=C(O1)C=CC3=C2OC(=O)C=C3)OC4C(C(C(C(O4)CO)O)O)O)C

Synonymes : praeroside IV|MLS002473241|CHEMBL1159445|HMS2205K21|SMR001397328

Structure
3D structure 2D structure
44144278
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C20H24O9
Molecular weight (g/mol) : 408.400
Num. heavy atoms : 29
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.550
Num. rotatable bonds : 3
Num. H-bond acceptors : 9
Num. H-bond donors : 4
Molar Refractivity : 99.830
Plasma TPSA : 138.820

Lipophilicity

Log Po/w (iLOGP) : 1.930
Log Po/w (XLOGP3) : 0.320
Log Po/w (WLOGP) : -0.310
Log Po/w (MLOGP) : -0.560
Log Po/w (SILICOS-IT) : 0.660
Consensus Log Po/w : 0.410

Water Solubility

Log S (ESOL) : -2.630
Solubility : 9.56E-01 mg/ml; 2.34E-03 mol/l
Class : Soluble
Log S (Ali) : -2.800
Solubility : 6.50E-01 mg/ml; 1.59E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.450
Solubility : 1.45E+00 mg/ml; 3.54E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 45.225
BBB permeant : -1.240
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) : -2.822

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 1
Muegge : 0
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Phenylpropanoids and polyketides
Class : Coumarins and derivatives
Subclass : Pyranocoumarins
Parent Level 1 : Angular pyranocoumarins