Chemoinformaics analysis of asteriscunolide
Molecular Weight | 246.306 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 15 |
Exact Molecular Weight | 246.126 | nRing | 2 |
Solubility: LogS | -3.556 | nHRing | 1 |
Solubility: LogP | 3.459 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 39.4583 |
nHD | 0 | BPOL | 21.5297 |
QED | 0.764 |
Synth | 4.714 |
Natural Product Likeliness | 1.649 |
NR-PPAR-gamma | 0.209 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.017 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.725 |
MDCK | 0.0000255 |
BBB | 0.009 |
PPB | 0.932492 |
VDSS | 1.456 |
FU | 0.0728194 |
CYP1A2-inh | 0.762 |
CYP1A2-sub | 0.847 |
CYP2c19-inh | 0.457 |
CYP2c19-sub | 0.375 |
CYP2c9-inh | 0.464 |
CYP2c9-sub | 0.793 |
CYP2d6-inh | 0.796 |
CYP2d6-sub | 0.587 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.256 |
CL | 7.756 |
T12 | 0.424 |
hERG | 0.008 |
Ames | 0.012 |
ROA | 0.382 |
SkinSen | 0.915 |
Carcinogencity | 0.891 |
EI | 0.461 |
Respiratory | 0.93 |
NR-Aromatase | 0.521 |
Antiviral | Yes |
Prediction | 0.785629 |