Chemoinformaics analysis of Lirofolines A
Molecular Weight | 648.848 | nRot | 6 |
Heavy Atom Molecular Weight | 600.464 | nRig | 23 |
Exact Molecular Weight | 648.368 | nRing | 11 |
Solubility: LogS | -4.334 | nHRing | 7 |
Solubility: LogP | 3.63 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 5 |
No. of Heavy Atom | 48 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 6 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 40 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 4 | No. of Arom Bond | 20 |
nHA | 8 | APOL | 106.414 |
nHD | 0 | BPOL | 60.2019 |
QED | 0.809 |
Synth | 5.385 |
Natural Product Likeliness | 0.606 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.418 |
Pgp-sub | 0.079 |
HIA | 0.289 |
CACO-2 | -4.707 |
MDCK | 0.0000135 |
BBB | 0.992 |
PPB | 0.910242 |
VDSS | 1.679 |
FU | 0.0652164 |
CYP1A2-inh | 0.821 |
CYP1A2-sub | 0.825 |
CYP2c19-inh | 0.851 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.592 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.392 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.58 |
CYP3a4-sub | 0.451 |
CL | 11.258 |
T12 | 0.15 |
hERG | 0.083 |
Ames | 0.909 |
ROA | 0.45 |
SkinSen | 0.129 |
Carcinogencity | 0.899 |
EI | 0.072 |
Respiratory | 0.927 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.713088 |