Chemoinformaics analysis of Fumarizine
Molecular Weight | 355.39 | nRot | 3 |
Heavy Atom Molecular Weight | 334.222 | nRig | 25 |
Exact Molecular Weight | 355.142 | nRing | 5 |
Solubility: LogS | -2.957 | nHRing | 3 |
Solubility: LogP | 3.114 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 21 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 52.5127 |
nHD | 0 | BPOL | 31.4573 |
QED | 0.844 |
Synth | 3.154 |
Natural Product Likeliness | 1.023 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.087 |
Pgp-sub | 0.007 |
HIA | 0.001 |
CACO-2 | -4.85 |
MDCK | 0.000033 |
BBB | 0.915 |
PPB | 0.948951 |
VDSS | 1.482 |
FU | 0.032493 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.685 |
CYP2c19-inh | 0.899 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.984 |
CYP2d6-sub | 0.948 |
CYP3a4-inh | 0.96 |
CYP3a4-sub | 0.918 |
CL | 15.76 |
T12 | 0.232 |
hERG | 0.679 |
Ames | 0.212 |
ROA | 0.236 |
SkinSen | 0.6 |
Carcinogencity | 0.944 |
EI | 0.01 |
Respiratory | 0.897 |
NR-Aromatase | 0.022 |
Antiviral | No |
Prediction | 0.678865 |