Chemoinformaics analysis of 7-O-Methylmangiferin
Molecular Weight | 436.369 | nRot | 3 |
Heavy Atom Molecular Weight | 416.209 | nRig | 23 |
Exact Molecular Weight | 436.101 | nRing | 4 |
Solubility: LogS | -3.499 | nHRing | 2 |
Solubility: LogP | 0.348 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 14 |
No. of Oxygen atom | 11 | No. of Arom Bond | 16 |
nHA | 11 | APOL | 55.5579 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.264 |
Synth | 4.03 |
Natural Product Likeliness | 1.959 |
NR-PPAR-gamma | 0.614 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.014 |
Pgp-sub | 0.995 |
HIA | 0.92 |
CACO-2 | -6.25 |
MDCK | 0.00000608 |
BBB | 0.035 |
PPB | 0.813892 |
VDSS | 0.95 |
FU | 0.226955 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.375 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.024 |
CYP3a4-sub | 0.016 |
CL | 3.343 |
T12 | 0.85 |
hERG | 0.07 |
Ames | 0.7 |
ROA | 0.021 |
SkinSen | 0.817 |
Carcinogencity | 0.019 |
EI | 0.248 |
Respiratory | 0.061 |
NR-Aromatase | 0.753 |
Antiviral | Yes |
Prediction | 0.682583 |