Chemoinformaics analysis of aliskiren
Molecular Weight | 551.769 | nRot | 19 |
Heavy Atom Molecular Weight | 498.345 | nRig | 8 |
Exact Molecular Weight | 551.393 | nRing | 1 |
Solubility: LogS | -3.919 | nHRing | 0 |
Solubility: LogP | 2.735 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 92 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 53 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 93.552 |
nHD | 4 | BPOL | 59.544 |
QED | 0.193 |
Synth | 3.981 |
Natural Product Likeliness | 0.209 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.258 |
Pgp-sub | 0.178 |
HIA | 0.007 |
CACO-2 | -5.214 |
MDCK | 0.0000209 |
BBB | 0.207 |
PPB | 0.526537 |
VDSS | 1.017 |
FU | 0.348625 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.073 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.858 |
CYP2c9-inh | 0.057 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0.397 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.931 |
CYP3a4-sub | 0.876 |
CL | 9.297 |
T12 | 0.138 |
hERG | 0.337 |
Ames | 0.034 |
ROA | 0.102 |
SkinSen | 0.081 |
Carcinogencity | 0.03 |
EI | 0.006 |
Respiratory | 0.846 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.675233 |