Chemoinformaics analysis of MAESOL
Molecular Weight | 442.64 | nRot | 15 |
Heavy Atom Molecular Weight | 400.304 | nRig | 12 |
Exact Molecular Weight | 442.308 | nRing | 2 |
Solubility: LogS | -5.309 | nHRing | 0 |
Solubility: LogP | 8.492 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 77.9733 |
nHD | 2 | BPOL | 45.6067 |
QED | 0.282 |
Synth | 2.299 |
Natural Product Likeliness | 0.483 |
NR-PPAR-gamma | 0.876 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.757 |
Pgp-sub | 0.037 |
HIA | 0.004 |
CACO-2 | -5.174 |
MDCK | 0.00000987 |
BBB | 0.058 |
PPB | 1.00219 |
VDSS | 4.261 |
FU | 0.00546402 |
CYP1A2-inh | 0.246 |
CYP1A2-sub | 0.846 |
CYP2c19-inh | 0.75 |
CYP2c19-sub | 0.193 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.965 |
CYP2d6-inh | 0.764 |
CYP2d6-sub | 0.939 |
CYP3a4-inh | 0.516 |
CYP3a4-sub | 0.176 |
CL | 7.779 |
T12 | 0.339 |
hERG | 0.231 |
Ames | 0.061 |
ROA | 0.061 |
SkinSen | 0.966 |
Carcinogencity | 0.018 |
EI | 0.944 |
Respiratory | 0.535 |
NR-Aromatase | 0.539 |
Antiviral | Yes |
Prediction | 0.72119 |