PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Ponticaepoxide
PCNDIDP0147
Pubchem CID : 102368592
Molecular formula: C13H10O

Molecular weight : 182.220

Canonical SMILES : CC#CC#CC#CC=CC1C(O1)C=C

Synonymes : Ponticaepoxide

Structure
3D structure 2D structure
102368592
SDF ↓   MOL ↓   SMILES ↓
Predicted properties (NCBI Pubchem)

Physicochemical Properties

Formula : C13H10O
Molecular weight (g/mol) : 182.220
Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.230
Num. rotatable bonds : 4
Num. H-bond acceptors : 1
Num. H-bond donors : 0
Molar Refractivity : 57.110
Plasma TPSA : 12.530

Lipophilicity

Log Po/w (iLOGP) : 3.480
Log Po/w (XLOGP3) : 2.620
Log Po/w (WLOGP) : 1.760
Log Po/w (MLOGP) : 2.770
Log Po/w (SILICOS-IT) : 3.350
Consensus Log Po/w : 2.800

Water Solubility

Log S (ESOL) : -2.490
Solubility : 5.92E-01 mg/ml; 3.25E-03 mol/l
Class : Soluble
Log S (Ali) : -2.530
Solubility : 5.34E-01 mg/ml; 2.93E-03 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.880
Solubility : 2.39E+01 mg/ml; 1.31E-01 mol/l
Class : Soluble

Pharmacokinetics

Absorption Intestinal absorption (human) : 100.000
BBB permeant : 0.286
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) : -3.231

Druglikeness

Lipinski : 0
Ghose : 0
Veber : 0
Egan : 0
Muegge : 2
Bioavailability Score : 0.550

Phytochemical classification

Kingdom : Organic compounds
Superclass : Organoheterocyclic compounds
Class : Epoxides
Subclass :
Parent Level 1 : Epoxides