Chemoinformaics analysis of Febrifugine
Molecular Weight | 301.346 | nRot | 4 |
Heavy Atom Molecular Weight | 282.194 | nRig | 19 |
Exact Molecular Weight | 301.143 | nRing | 3 |
Solubility: LogS | -1.003 | nHRing | 2 |
Solubility: LogP | -0.094 | No. of Aliphatic Rings | 1 |
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 | 1 |
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 | 1 |
No. of Carbon atom | 16 | No. of Saturated Rings | 1 |
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 | 24.2169 |
QED | 0.857 |
Synth | 3.201 |
Natural Product Likeliness | 0.17 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.051 |
HIA | 0.668 |
CACO-2 | -5.37 |
MDCK | 0.00000394 |
BBB | 0.729 |
PPB | 0.24589 |
VDSS | 1.887 |
FU | 0.825634 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.104 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.207 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.221 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.36 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.184 |
CL | 7.771 |
T12 | 0.792 |
hERG | 0.067 |
Ames | 0.122 |
ROA | 0.515 |
SkinSen | 0.325 |
Carcinogencity | 0.278 |
EI | 0.012 |
Respiratory | 0.432 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.804981 |