Chemoinformaics analysis of Isofebrifugine
Molecular Weight | 301.346 | nRot | 2 |
Heavy Atom Molecular Weight | 282.194 | nRig | 22 |
Exact Molecular Weight | 301.143 | nRing | 4 |
Solubility: LogS | -1.086 | nHRing | 3 |
Solubility: LogP | 0.494 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 16 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 10 |
No. of Oxygen atom | 3 | No. of Arom Bond | 11 |
nHA | 6 | APOL | 45.0951 |
nHD | 2 | BPOL | 25.0849 |
QED | 0.851 |
Synth | 3.873 |
Natural Product Likeliness | 0.507 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.514 |
HIA | 0.639 |
CACO-2 | -5.049 |
MDCK | 0.0000126 |
BBB | 0.801 |
PPB | 0.193136 |
VDSS | 3.571 |
FU | 0.790886 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.236 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.756 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.185 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.402 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.47 |
CL | 12.457 |
T12 | 0.385 |
hERG | 0.092 |
Ames | 0.158 |
ROA | 0.415 |
SkinSen | 0.742 |
Carcinogencity | 0.816 |
EI | 0.015 |
Respiratory | 0.533 |
NR-Aromatase | 0.865 |
Antiviral | Yes |
Prediction | 0.80488 |