Chemoinformaics analysis of Niazirinin
Molecular Weight | 321.329 | nRot | 4 |
Heavy Atom Molecular Weight | 302.177 | nRig | 14 |
Exact Molecular Weight | 321.121 | nRing | 2 |
Solubility: LogS | -2.816 | nHRing | 1 |
Solubility: LogP | 0.961 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 45.3011 |
nHD | 2 | BPOL | 25.7069 |
QED | 0.778 |
Synth | 3.606 |
Natural Product Likeliness | 1.544 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.02 |
Pgp-sub | 0.022 |
HIA | 0.879 |
CACO-2 | -5.117 |
MDCK | 0.0000611 |
BBB | 0.104 |
PPB | 0.459392 |
VDSS | 1.007 |
FU | 0.52398 |
CYP1A2-inh | 0.249 |
CYP1A2-sub | 0.088 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.071 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.358 |
CYP2d6-inh | 0.268 |
CYP2d6-sub | 0.113 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.215 |
CL | 2.031 |
T12 | 0.826 |
hERG | 0.03 |
Ames | 0.299 |
ROA | 0.162 |
SkinSen | 0.216 |
Carcinogencity | 0.783 |
EI | 0.094 |
Respiratory | 0.68 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.804895 |