PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : pterosin S
PCNDIDP0211
Pubchem CID : 44201981
Molecular formula: C14H18O4

Molecular weight : 250.290

Canonical SMILES : CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCO)CO)O

Synonymes : pterosin S|MLS002473105|CHEMBL1864404|HMS2205M21|56227-00-0|SMR001397207

Structure
3D structure 2D structure
44201981
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C14H18O4
Molecular weight (g/mol) : 250.290
Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.500
Num. rotatable bonds : 3
Num. H-bond acceptors : 4
Num. H-bond donors : 3
Molar Refractivity : 67.490
Plasma TPSA : 77.760

Lipophilicity

Log Po/w (iLOGP) : 1.870
Log Po/w (XLOGP3) : 0.180
Log Po/w (WLOGP) : 0.410
Log Po/w (MLOGP) : 0.460
Log Po/w (SILICOS-IT) : 2.490
Consensus Log Po/w : 1.080

Water Solubility

Log S (ESOL) : -1.550
Solubility : 6.99E+00 mg/ml; 2.79E-02 mol/l
Class : Very soluble
Log S (Ali) : -1.370
Solubility : 1.07E+01 mg/ml; 4.26E-02 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.920
Solubility : 2.98E-01 mg/ml; 1.19E-03 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 74.339
BBB permeant : -0.563
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) : -2.877

Druglikeness

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

Phytochemical classification

Kingdom : Organic compounds
Superclass : Benzenoids
Class : Indanes
Subclass : Indanones
Parent Level 1 : Indanones