Chemoinformaics analysis of mangiferolic-acid
Molecular Weight | 314.293 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 314.079 | nRing | 3 |
Solubility: LogS | -3.737 | nHRing | 1 |
Solubility: LogP | 3.401 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 42.5371 |
nHD | 2 | BPOL | 20.1209 |
QED | 0.772 |
Synth | 2.383 |
Natural Product Likeliness | 1.253 |
NR-PPAR-gamma | 0.948 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.258 |
Pgp-sub | 0.003 |
HIA | 0.021 |
CACO-2 | -4.845 |
MDCK | 0.0000174 |
BBB | 0.011 |
PPB | 0.917434 |
VDSS | 0.64 |
FU | 0.106684 |
CYP1A2-inh | 0.945 |
CYP1A2-sub | 0.944 |
CYP2c19-inh | 0.676 |
CYP2c19-sub | 0.085 |
CYP2c9-inh | 0.817 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.557 |
CYP2d6-sub | 0.756 |
CYP3a4-inh | 0.507 |
CYP3a4-sub | 0.213 |
CL | 5.523 |
T12 | 0.629 |
hERG | 0.064 |
Ames | 0.606 |
ROA | 0.124 |
SkinSen | 0.424 |
Carcinogencity | 0.232 |
EI | 0.761 |
Respiratory | 0.244 |
NR-Aromatase | 0.876 |
Antiviral | Yes |
Prediction | 0.782016 |