Chemoinformaics analysis of LAPPAOL-H
Molecular Weight | 750.794 | nRot | 16 |
Heavy Atom Molecular Weight | 704.426 | nRig | 30 |
Exact Molecular Weight | 750.289 | nRing | 5 |
Solubility: LogS | -3.932 | nHRing | 1 |
Solubility: LogP | 1.904 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 100 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 40 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 14 | No. of Arom Bond | 24 |
nHA | 14 | APOL | 108.7 |
nHD | 8 | BPOL | 55.6955 |
QED | 0.076 |
Synth | 4.906 |
Natural Product Likeliness | 1.118 |
NR-PPAR-gamma | 0.962 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.044 |
Pgp-sub | 0.32 |
HIA | 0.929 |
CACO-2 | -6.15 |
MDCK | 0.00000552 |
BBB | 0.11 |
PPB | 0.875631 |
VDSS | 0.559 |
FU | 0.15567 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.879 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.83 |
CYP2c9-inh | 0.108 |
CYP2c9-sub | 0.703 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.651 |
CYP3a4-inh | 0.41 |
CYP3a4-sub | 0.935 |
CL | 13.159 |
T12 | 0.803 |
hERG | 0.116 |
Ames | 0.037 |
ROA | 0.124 |
SkinSen | 0.685 |
Carcinogencity | 0.018 |
EI | 0.017 |
Respiratory | 0.008 |
NR-Aromatase | 0.613 |
Antiviral | Yes |
Prediction | 0.914839 |