Chemoinformaics analysis of Lyfoline
Molecular Weight | 421.493 | nRot | 1 |
Heavy Atom Molecular Weight | 394.277 | nRig | 31 |
Exact Molecular Weight | 421.189 | nRing | 5 |
Solubility: LogS | -4.28 | nHRing | 3 |
Solubility: LogP | 4.439 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 27 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 25 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 64.8634 |
nHD | 2 | BPOL | 33.1366 |
QED | 0.665 |
Synth | 5.469 |
Natural Product Likeliness | 2.109 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.061 |
Pgp-sub | 0.962 |
HIA | 0.009 |
CACO-2 | -4.827 |
MDCK | 0.0000647 |
BBB | 0.323 |
PPB | 0.960464 |
VDSS | 1.631 |
FU | 0.0443325 |
CYP1A2-inh | 0.311 |
CYP1A2-sub | 0.786 |
CYP2c19-inh | 0.187 |
CYP2c19-sub | 0.363 |
CYP2c9-inh | 0.177 |
CYP2c9-sub | 0.904 |
CYP2d6-inh | 0.94 |
CYP2d6-sub | 0.912 |
CYP3a4-inh | 0.351 |
CYP3a4-sub | 0.585 |
CL | 9.979 |
T12 | 0.425 |
hERG | 0.682 |
Ames | 0.794 |
ROA | 0.295 |
SkinSen | 0.949 |
Carcinogencity | 0.243 |
EI | 0.012 |
Respiratory | 0.867 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.767175 |