Chemoinformaics analysis of Neomangiferin
Molecular Weight | 584.483 | nRot | 5 |
Heavy Atom Molecular Weight | 556.259 | nRig | 29 |
Exact Molecular Weight | 584.138 | nRing | 5 |
Solubility: LogS | -2.552 | nHRing | 3 |
Solubility: LogP | -0.965 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 16 | No. of Arom Bond | 16 |
nHA | 16 | APOL | 73.2522 |
nHD | 11 | BPOL | 35.9018 |
QED | 0.131 |
Synth | 4.81 |
Natural Product Likeliness | 1.899 |
NR-PPAR-gamma | 0.079 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.996 |
HIA | 0.981 |
CACO-2 | -6.495 |
MDCK | 0.0000202 |
BBB | 0.132 |
PPB | 0.72895 |
VDSS | 0.621 |
FU | 0.24303 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.021 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.126 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | 1.283 |
T12 | 0.801 |
hERG | 0.294 |
Ames | 0.66 |
ROA | 0.005 |
SkinSen | 0.685 |
Carcinogencity | 0.018 |
EI | 0.049 |
Respiratory | 0.016 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.725882 |