Chemoinformaics analysis of LAPPAOL-B
Molecular Weight | 550.604 | nRot | 10 |
Heavy Atom Molecular Weight | 516.332 | nRig | 28 |
Exact Molecular Weight | 550.22 | nRing | 5 |
Solubility: LogS | -4.085 | nHRing | 2 |
Solubility: LogP | 3.387 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 74 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 9 | No. of Arom Bond | 18 |
nHA | 9 | APOL | 81.659 |
nHD | 2 | BPOL | 45.393 |
QED | 0.359 |
Synth | 4.007 |
Natural Product Likeliness | 1.67 |
NR-PPAR-gamma | 0.038 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.882 |
MDCK | 0.0000222 |
BBB | 0.035 |
PPB | 0.904362 |
VDSS | 0.723 |
FU | 0.063437 |
CYP1A2-inh | 0.036 |
CYP1A2-sub | 0.893 |
CYP2c19-inh | 0.387 |
CYP2c19-sub | 0.904 |
CYP2c9-inh | 0.848 |
CYP2c9-sub | 0.766 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.94 |
CYP3a4-sub | 0.934 |
CL | 9.956 |
T12 | 0.411 |
hERG | 0.162 |
Ames | 0.08 |
ROA | 0.558 |
SkinSen | 0.696 |
Carcinogencity | 0.061 |
EI | 0.011 |
Respiratory | 0.042 |
NR-Aromatase | 0.602 |
Antiviral | Yes |
Prediction | 0.880112 |