Chemoinformaics analysis of Fluctuanin
Molecular Weight | 448.468 | nRot | 4 |
Heavy Atom Molecular Weight | 420.244 | nRig | 22 |
Exact Molecular Weight | 448.173 | nRing | 3 |
Solubility: LogS | -3.366 | nHRing | 2 |
Solubility: LogP | 1.615 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 23 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 64.2982 |
nHD | 0 | BPOL | 40.2418 |
QED | 0.275 |
Synth | 5.186 |
Natural Product Likeliness | 3.222 |
NR-PPAR-gamma | 0.526 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.743 |
CACO-2 | -4.846 |
MDCK | 0.0000437 |
BBB | 0.256 |
PPB | 0.459342 |
VDSS | 1.286 |
FU | 0.223593 |
CYP1A2-inh | 0.044 |
CYP1A2-sub | 0.326 |
CYP2c19-inh | 0.338 |
CYP2c19-sub | 0.185 |
CYP2c9-inh | 0.339 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0.465 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.77 |
CYP3a4-sub | 0.18 |
CL | 9.9 |
T12 | 0.357 |
hERG | 0.022 |
Ames | 0.028 |
ROA | 0.92 |
SkinSen | 0.382 |
Carcinogencity | 0.155 |
EI | 0.013 |
Respiratory | 0.867 |
NR-Aromatase | 0.393 |
Antiviral | Yes |
Prediction | 0.766659 |