Chemoinformaics analysis of EQUISETUMPYRONE
Molecular Weight | 424.358 | nRot | 5 |
Heavy Atom Molecular Weight | 404.198 | nRig | 20 |
Exact Molecular Weight | 424.101 | nRing | 3 |
Solubility: LogS | -2.332 | nHRing | 2 |
Solubility: LogP | -0.401 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 53.8879 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.295 |
Synth | 4.218 |
Natural Product Likeliness | 1.857 |
NR-PPAR-gamma | 0.392 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.97 |
HIA | 0.839 |
CACO-2 | -6.262 |
MDCK | 0.0000107 |
BBB | 0.356 |
PPB | 0.87201 |
VDSS | 0.667 |
FU | 0.15294 |
CYP1A2-inh | 0.054 |
CYP1A2-sub | 0.03 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.304 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.222 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.012 |
CL | 5.301 |
T12 | 0.839 |
hERG | 0.041 |
Ames | 0.353 |
ROA | 0.269 |
SkinSen | 0.322 |
Carcinogencity | 0.49 |
EI | 0.007 |
Respiratory | 0.034 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.774783 |