Chemoinformaics analysis of OXOSTEPHANINE
Molecular Weight | 305.289 | nRot | 1 |
Heavy Atom Molecular Weight | 294.201 | nRig | 25 |
Exact Molecular Weight | 305.069 | nRing | 5 |
Solubility: LogS | -6.266 | nHRing | 2 |
Solubility: LogP | 3.266 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 41.7027 |
nHD | 0 | BPOL | 18.2513 |
QED | 0.54 |
Synth | 2.64 |
Natural Product Likeliness | 1.187 |
NR-PPAR-gamma | 0.144 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.093 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.915 |
MDCK | 0.0000204 |
BBB | 0.317 |
PPB | 0.959972 |
VDSS | 0.662 |
FU | 0.0176103 |
CYP1A2-inh | 0.972 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.905 |
CYP2c19-sub | 0.197 |
CYP2c9-inh | 0.699 |
CYP2c9-sub | 0.913 |
CYP2d6-inh | 0.607 |
CYP2d6-sub | 0.897 |
CYP3a4-inh | 0.833 |
CYP3a4-sub | 0.162 |
CL | 12.78 |
T12 | 0.165 |
hERG | 0.056 |
Ames | 0.917 |
ROA | 0.069 |
SkinSen | 0.109 |
Carcinogencity | 0.959 |
EI | 0.616 |
Respiratory | 0.833 |
NR-Aromatase | 0.675 |
Antiviral | Yes |
Prediction | 0.737167 |