Chemoinformaics analysis of Mangiferolic acid
Molecular Weight | 456.711 | nRot | 5 |
Heavy Atom Molecular Weight | 408.327 | nRig | 24 |
Exact Molecular Weight | 456.36 | nRing | 5 |
Solubility: LogS | -3.99 | nHRing | 0 |
Solubility: LogP | 7.043 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | 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 | 48 | 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 | 84.5121 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.429 |
Synth | 5.449 |
Natural Product Likeliness | 3.271 |
NR-PPAR-gamma | 0.529 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.196 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -5.185 |
MDCK | 0.0000194 |
BBB | 0.189 |
PPB | 0.958032 |
VDSS | 0.881 |
FU | 0.0197029 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.342 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.81 |
CYP2c9-inh | 0.261 |
CYP2c9-sub | 0.606 |
CYP2d6-inh | 0.051 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.493 |
CYP3a4-sub | 0.199 |
CL | 3.113 |
T12 | 0.174 |
hERG | 0.072 |
Ames | 0.001 |
ROA | 0.362 |
SkinSen | 0.958 |
Carcinogencity | 0.069 |
EI | 0.224 |
Respiratory | 0.962 |
NR-Aromatase | 0.744 |
Antiviral | No |
Prediction | 0.758763 |