Chemoinformaics analysis of Avocadienofuran
Molecular Weight | 246.394 | nRot | 11 |
Heavy Atom Molecular Weight | 220.186 | nRig | 7 |
Exact Molecular Weight | 246.198 | nRing | 1 |
Solubility: LogS | -6.464 | nHRing | 1 |
Solubility: LogP | 6.668 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 1 | No. of Arom Bond | 5 |
nHA | 1 | APOL | 46.5286 |
nHD | 0 | BPOL | 27.8194 |
QED | 0.345 |
Synth | 2.362 |
Natural Product Likeliness | 0.437 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.521 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.622 |
MDCK | 0.0000175 |
BBB | 0.308 |
PPB | 0.998239 |
VDSS | 3.013 |
FU | 0.011502 |
CYP1A2-inh | 0.923 |
CYP1A2-sub | 0.196 |
CYP2c19-inh | 0.755 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.453 |
CYP2c9-sub | 0.232 |
CYP2d6-inh | 0.454 |
CYP2d6-sub | 0.137 |
CYP3a4-inh | 0.854 |
CYP3a4-sub | 0.145 |
CL | 8.511 |
T12 | 0.191 |
hERG | 0.161 |
Ames | 0.02 |
ROA | 0.183 |
SkinSen | 0.857 |
Carcinogencity | 0.334 |
EI | 0.992 |
Respiratory | 0.533 |
NR-Aromatase | 0.018 |
Antiviral | Yes |
Prediction | 0.805457 |