Chemoinformaics analysis of Mangiferonic Acid
Molecular Weight | 454.695 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 25 |
Exact Molecular Weight | 454.345 | nRing | 5 |
Solubility: LogS | -5.041 | nHRing | 0 |
Solubility: LogP | 5.944 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 83.1785 |
nHD | 1 | BPOL | 47.8835 |
QED | 0.439 |
Synth | 5.433 |
Natural Product Likeliness | 3.274 |
NR-PPAR-gamma | 0.758 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.08 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -5.162 |
MDCK | 0.0000132 |
BBB | 0.257 |
PPB | 0.971227 |
VDSS | 1.031 |
FU | 0.0191126 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.763 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.913 |
CYP2c9-inh | 0.145 |
CYP2c9-sub | 0.857 |
CYP2d6-inh | 0.139 |
CYP2d6-sub | 0.55 |
CYP3a4-inh | 0.241 |
CYP3a4-sub | 0.125 |
CL | 7.408 |
T12 | 0.073 |
hERG | 0.047 |
Ames | 0.016 |
ROA | 0.108 |
SkinSen | 0.063 |
Carcinogencity | 0.069 |
EI | 0.047 |
Respiratory | 0.963 |
NR-Aromatase | 0.697 |
Antiviral | No |
Prediction | 0.65599 |