Chemoinformaics analysis of AVENACIN-B-2
Molecular Weight | 1049.21 | nRot | 11 |
Heavy Atom Molecular Weight | 968.574 | nRig | 54 |
Exact Molecular Weight | 1048.52 | nRing | 10 |
Solubility: LogS | -2.605 | nHRing | 4 |
Solubility: LogP | 1.337 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 154 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 74 | No. of Aromatic Carbocycles | 1 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 80 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 20 | No. of Arom Bond | 6 |
nHA | 20 | APOL | 159.563 |
nHD | 10 | BPOL | 95.8806 |
QED | 0.062 |
Synth | 7.242 |
Natural Product Likeliness | 2.078 |
NR-PPAR-gamma | 0.971 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.992 |
Pgp-sub | 0.024 |
HIA | 0.994 |
CACO-2 | -5.738 |
MDCK | 0.000149763 |
BBB | 0.077 |
PPB | 0.454525 |
VDSS | 0.38 |
FU | 0.250892 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.05 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.045 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.075 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.035 |
CL | 0.762 |
T12 | 0.023 |
hERG | 0.02 |
Ames | 0.088 |
ROA | 0.287 |
SkinSen | 0.01 |
Carcinogencity | 0.012 |
EI | 0.002 |
Respiratory | 0.548 |
NR-Aromatase | 0.834 |
Antiviral | Yes |
Prediction | 0.904973 |