Chemoinformaics analysis of ALBAFURAN-C
Molecular Weight | 580.589 | nRot | 5 |
Heavy Atom Molecular Weight | 552.365 | nRig | 35 |
Exact Molecular Weight | 580.173 | nRing | 6 |
Solubility: LogS | -4.007 | nHRing | 1 |
Solubility: LogP | 5.804 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 43 | No. of Aromatic Carbocycles | 4 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 34 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 27 |
No. of Oxygen atom | 9 | No. of Arom Bond | 28 |
nHA | 9 | APOL | 82.6682 |
nHD | 7 | BPOL | 30.6938 |
QED | 0.088 |
Synth | 4.223 |
Natural Product Likeliness | 1.423 |
NR-PPAR-gamma | 0.548 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.174 |
Pgp-sub | 0.001 |
HIA | 0.689 |
CACO-2 | -5.529 |
MDCK | 0.00000645 |
BBB | 0.001 |
PPB | 0.970907 |
VDSS | 0.643 |
FU | 0.0231618 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.214 |
CYP2c19-inh | 0.948 |
CYP2c19-sub | 0.038 |
CYP2c9-inh | 0.808 |
CYP2c9-sub | 0.967 |
CYP2d6-inh | 0.704 |
CYP2d6-sub | 0.703 |
CYP3a4-inh | 0.817 |
CYP3a4-sub | 0.121 |
CL | 8.463 |
T12 | 0.638 |
hERG | 0.068 |
Ames | 0.125 |
ROA | 0.647 |
SkinSen | 0.951 |
Carcinogencity | 0.036 |
EI | 0.884 |
Respiratory | 0.062 |
NR-Aromatase | 0.959 |
Antiviral | Yes |
Prediction | 0.848176 |