Chemoinformaics analysis of avenacine b
Molecular Weight | 1078.26 | nRot | 12 |
Heavy Atom Molecular Weight | 994.592 | nRig | 54 |
Exact Molecular Weight | 1077.55 | nRing | 10 |
Solubility: LogS | -4.271 | nHRing | 4 |
Solubility: LogP | 2.371 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 159 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 76 | No. of Aromatic Carbocycles | 1 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 83 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 55 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 20 | No. of Arom Bond | 6 |
nHA | 21 | APOL | 164.334 |
nHD | 11 | BPOL | 99.4602 |
QED | 0.059 |
Synth | 7.347 |
Natural Product Likeliness | 1.957 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.965 |
Pgp-sub | 0.932 |
HIA | 0.977 |
CACO-2 | -5.888 |
MDCK | 0.000066 |
BBB | 0.067 |
PPB | 0.679555 |
VDSS | 0.861 |
FU | 0.165198 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.325 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.09 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.051 |
CYP3a4-inh | 0.362 |
CYP3a4-sub | 0.058 |
CL | 0.812 |
T12 | 0.776 |
hERG | 0.384 |
Ames | 0.066 |
ROA | 0.136 |
SkinSen | 0.711 |
Carcinogencity | 0.025 |
EI | 0.013 |
Respiratory | 0.98 |
NR-Aromatase | 0.88 |
Antiviral | Yes |
Prediction | 0.897602 |