Chemoinformaics analysis of Mangiferin-60 -O-Gallate
Molecular Weight | 574.447 | nRot | 4 |
Heavy Atom Molecular Weight | 552.271 | nRig | 30 |
Exact Molecular Weight | 574.096 | nRing | 5 |
Solubility: LogS | -4.111 | nHRing | 2 |
Solubility: LogP | 0.884 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 20 |
No. of Oxygen atom | 15 | No. of Arom Bond | 22 |
nHA | 15 | APOL | 70.1194 |
nHD | 10 | BPOL | 29.0146 |
QED | 0.089 |
Synth | 4.363 |
Natural Product Likeliness | 1.57 |
NR-PPAR-gamma | 0.942 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.055 |
HIA | 0.983 |
CACO-2 | -6.503 |
MDCK | 0.00000424 |
BBB | 0.008 |
PPB | 0.866266 |
VDSS | 0.664 |
FU | 0.239471 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.032 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.148 |
CYP2c9-sub | 0.101 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.14 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.004 |
CL | 5.924 |
T12 | 0.895 |
hERG | 0.083 |
Ames | 0.459 |
ROA | 0.005 |
SkinSen | 0.943 |
Carcinogencity | 0.016 |
EI | 0.852 |
Respiratory | 0.009 |
NR-Aromatase | 0.818 |
Antiviral | Yes |
Prediction | 0.52244 |