Chemoinformaics analysis of Argentinine
Molecular Weight | 295.382 | nRot | 4 |
Heavy Atom Molecular Weight | 274.214 | nRig | 16 |
Exact Molecular Weight | 295.157 | nRing | 3 |
Solubility: LogS | -4.487 | nHRing | 0 |
Solubility: LogP | 4.232 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 3 |
nHetero | 3 | 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 | 19 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 14 |
No. of Oxygen atom | 2 | No. of Arom Bond | 16 |
nHA | 3 | APOL | 48.4367 |
nHD | 1 | BPOL | 24.5133 |
QED | 0.743 |
Synth | 2.233 |
Natural Product Likeliness | 0.648 |
NR-PPAR-gamma | 0.165 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.154 |
Pgp-sub | 0.449 |
HIA | 0.004 |
CACO-2 | -4.619 |
MDCK | 0.0000167 |
BBB | 0.996 |
PPB | 0.907074 |
VDSS | 2.13 |
FU | 0.0497815 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.792 |
CYP2d6-sub | 0.943 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.796 |
CL | 9.817 |
T12 | 0.182 |
hERG | 0.95 |
Ames | 0.841 |
ROA | 0.912 |
SkinSen | 0.936 |
Carcinogencity | 0.288 |
EI | 0.054 |
Respiratory | 0.959 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.65869 |