Chemoinformaics analysis of N-[[3-(b-D-Glucopyranosyloxy)-2,3-dihydro-2-oxo-1H-indol-3-yl]acetyl]aspartic acid
Molecular Weight | 484.414 | nRot | 9 |
Heavy Atom Molecular Weight | 460.222 | nRig | 20 |
Exact Molecular Weight | 484.133 | nRing | 3 |
Solubility: LogS | -1.253 | nHRing | 2 |
Solubility: LogP | -2.01 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 12 | No. of Arom Bond | 6 |
nHA | 10 | APOL | 61.227 |
nHD | 8 | BPOL | 32.161 |
QED | 0.176 |
Synth | 4.341 |
Natural Product Likeliness | 1.124 |
NR-PPAR-gamma | 0.053 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.365 |
HIA | 0.961 |
CACO-2 | -6.82 |
MDCK | 0.000578881 |
BBB | 0.381 |
PPB | 0.130033 |
VDSS | 0.281 |
FU | 0.693882 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.026 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.041 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.962 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.009 |
CL | 1.476 |
T12 | 0.756 |
hERG | 0.005 |
Ames | 0.087 |
ROA | 0.526 |
SkinSen | 0.04 |
Carcinogencity | 0.014 |
EI | 0.005 |
Respiratory | 0.018 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.805008 |