Chemoinformaics analysis of Iriflophenone Tri-O-Galloylglucoside
Molecular Weight | 712.569 | nRot | 8 |
Heavy Atom Molecular Weight | 684.345 | nRig | 33 |
Exact Molecular Weight | 712.128 | nRing | 5 |
Solubility: LogS | -2.827 | nHRing | 1 |
Solubility: LogP | 2.191 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 4 |
nHetero | 18 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 33 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 18 | No. of Arom Bond | 24 |
nHA | 18 | APOL | 88.2162 |
nHD | 12 | BPOL | 35.9018 |
QED | 0.069 |
Synth | 4.568 |
Natural Product Likeliness | 1.317 |
NR-PPAR-gamma | 0.85 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.033 |
Pgp-sub | 0.001 |
HIA | 0.979 |
CACO-2 | -6.897 |
MDCK | 0.0000044 |
BBB | 0.002 |
PPB | 0.915586 |
VDSS | 0.374 |
FU | 0.0959702 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.011 |
CYP2c19-inh | 0.023 |
CYP2c19-sub | 0.023 |
CYP2c9-inh | 0.504 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.058 |
CYP3a4-sub | 0.008 |
CL | 10.057 |
T12 | 0.942 |
hERG | 0.072 |
Ames | 0.209 |
ROA | 0.004 |
SkinSen | 0.951 |
Carcinogencity | 0.029 |
EI | 0.902 |
Respiratory | 0.003 |
NR-Aromatase | 0.766 |
Antiviral | Yes |
Prediction | 0.822026 |