Chemoinformaics analysis of Juvibione
Molecular Weight | 266.381 | nRot | 6 |
Heavy Atom Molecular Weight | 240.173 | nRig | 8 |
Exact Molecular Weight | 266.188 | nRing | 1 |
Solubility: LogS | -3.379 | nHRing | 0 |
Solubility: LogP | 3.15 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 45 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 46.4626 |
nHD | 0 | BPOL | 29.5554 |
QED | 0.691 |
Synth | 3.547 |
Natural Product Likeliness | 1.679 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.525 |
MDCK | 0.0000223 |
BBB | 0.986 |
PPB | 0.82798 |
VDSS | 0.754 |
FU | 0.128035 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.639 |
CYP2c19-sub | 0.776 |
CYP2c9-inh | 0.87 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.548 |
CYP3a4-inh | 0.369 |
CYP3a4-sub | 0.325 |
CL | 11.614 |
T12 | 0.751 |
hERG | 0.021 |
Ames | 0.01 |
ROA | 0.003 |
SkinSen | 0.945 |
Carcinogencity | 0.089 |
EI | 0.829 |
Respiratory | 0.439 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.829607 |