Chemoinformaics analysis of Acronylin
Molecular Weight | 250.294 | nRot | 4 |
Heavy Atom Molecular Weight | 232.15 | nRig | 8 |
Exact Molecular Weight | 250.121 | nRing | 1 |
Solubility: LogS | -2.906 | nHRing | 0 |
Solubility: LogP | 3.445 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 38.5903 |
nHD | 2 | BPOL | 20.6617 |
QED | 0.637 |
Synth | 2.663 |
Natural Product Likeliness | 1.918 |
NR-PPAR-gamma | 0.533 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.023 |
Pgp-sub | 0.019 |
HIA | 0.019 |
CACO-2 | -4.675 |
MDCK | 0.0000141 |
BBB | 0.06 |
PPB | 0.955294 |
VDSS | 0.886 |
FU | 0.0652973 |
CYP1A2-inh | 0.951 |
CYP1A2-sub | 0.865 |
CYP2c19-inh | 0.663 |
CYP2c19-sub | 0.212 |
CYP2c9-inh | 0.598 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.839 |
CYP2d6-sub | 0.397 |
CYP3a4-inh | 0.415 |
CYP3a4-sub | 0.207 |
CL | 12.882 |
T12 | 0.568 |
hERG | 0.012 |
Ames | 0.059 |
ROA | 0.455 |
SkinSen | 0.571 |
Carcinogencity | 0.078 |
EI | 0.904 |
Respiratory | 0.502 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.613562 |