Chemoinformaics analysis of Erystagallin A
Molecular Weight | 422.521 | nRot | 5 |
Heavy Atom Molecular Weight | 392.281 | nRig | 22 |
Exact Molecular Weight | 422.209 | nRing | 4 |
Solubility: LogS | -4.016 | nHRing | 2 |
Solubility: LogP | 6.419 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 67.4338 |
nHD | 2 | BPOL | 35.3042 |
QED | 0.654 |
Synth | 3.998 |
Natural Product Likeliness | 2.305 |
NR-PPAR-gamma | 0.708 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.936 |
Pgp-sub | 0.163 |
HIA | 0.017 |
CACO-2 | -4.764 |
MDCK | 0.0000153 |
BBB | 0.034 |
PPB | 0.878768 |
VDSS | 4.649 |
FU | 0.121569 |
CYP1A2-inh | 0.377 |
CYP1A2-sub | 0.597 |
CYP2c19-inh | 0.912 |
CYP2c19-sub | 0.651 |
CYP2c9-inh | 0.838 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.595 |
CYP2d6-sub | 0.871 |
CYP3a4-inh | 0.666 |
CYP3a4-sub | 0.582 |
CL | 14.305 |
T12 | 0.069 |
hERG | 0.323 |
Ames | 0.441 |
ROA | 0.757 |
SkinSen | 0.868 |
Carcinogencity | 0.084 |
EI | 0.559 |
Respiratory | 0.783 |
NR-Aromatase | 0.868 |
Antiviral | Yes |
Prediction | 0.816627 |