Chemoinformaics analysis of FEBRININ B
Molecular Weight | 724.756 | nRot | 7 |
Heavy Atom Molecular Weight | 680.404 | nRig | 39 |
Exact Molecular Weight | 724.273 | nRing | 8 |
Solubility: LogS | -4.884 | nHRing | 4 |
Solubility: LogP | 3.527 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 44 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 38 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 5 |
No. of Oxygen atom | 14 | No. of Arom Bond | 5 |
nHA | 14 | APOL | 104.027 |
nHD | 0 | BPOL | 64.1051 |
QED | 0.221 |
Synth | 7.814 |
Natural Product Likeliness | 2.523 |
NR-PPAR-gamma | 0.669 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.056 |
HIA | 0.253 |
CACO-2 | -5.28 |
MDCK | 0.0000253 |
BBB | 0.952 |
PPB | 0.796334 |
VDSS | 1.906 |
FU | 0.101593 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.995 |
CYP2c19-inh | 0.771 |
CYP2c19-sub | 0.601 |
CYP2c9-inh | 0.942 |
CYP2c9-sub | 0.004 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.929 |
CYP3a4-sub | 0.949 |
CL | 3.974 |
T12 | 0.02 |
hERG | 0.153 |
Ames | 0.794 |
ROA | 0.999 |
SkinSen | 0.029 |
Carcinogencity | 0.974 |
EI | 0.026 |
Respiratory | 0.978 |
NR-Aromatase | 0.542 |
Antiviral | Yes |
Prediction | 0.90145 |