Chemoinformaics analysis of GALLO-TANNIN
Molecular Weight | 1701.21 | nRot | 21 |
Heavy Atom Molecular Weight | 1648.79 | nRig | 76 |
Exact Molecular Weight | 1700.17 | nRing | 11 |
Solubility: LogS | 1.308 | nHRing | 1 |
Solubility: LogP | 3.791 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 174 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 122 | No. of Aromatic Carbocycles | 10 |
nHetero | 46 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 76 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 46 | No. of Arom Bond | 60 |
nHA | 46 | APOL | 198.485 |
nHD | 25 | BPOL | 79.9428 |
QED | 0.02 |
Synth | 6.542 |
Natural Product Likeliness | 0.379 |
NR-PPAR-gamma | 0.029 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.532 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.722 |
MDCK | 0.00000622 |
BBB | 0 |
PPB | 0.97822 |
VDSS | -0.338 |
FU | 0.990055 |
CYP1A2-inh | 0.464 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.002 |
CYP2c9-inh | 0.06 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.013 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 12.869 |
T12 | 0.998 |
hERG | 0.001 |
Ames | 0.007 |
ROA | 0 |
SkinSen | 0.995 |
Carcinogencity | 0.001 |
EI | 0.986 |
Respiratory | 0 |
NR-Aromatase | 0.033 |
Antiviral | Yes |
Prediction | 0.698188 |