Chemoinformaics analysis of LAPPAOL-F
Molecular Weight | 714.764 | nRot | 12 |
Heavy Atom Molecular Weight | 672.428 | nRig | 38 |
Exact Molecular Weight | 714.268 | nRing | 7 |
Solubility: LogS | -2.959 | nHRing | 3 |
Solubility: LogP | 3.804 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 94 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 52 | No. of Aromatic Carbocycles | 4 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | 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 | 12 | No. of Arom Bond | 24 |
nHA | 12 | APOL | 104.429 |
nHD | 4 | BPOL | 55.1547 |
QED | 0.144 |
Synth | 4.806 |
Natural Product Likeliness | 1.273 |
NR-PPAR-gamma | 0.721 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.001 |
HIA | 0.014 |
CACO-2 | -5.101 |
MDCK | 0.0000138 |
BBB | 0.024 |
PPB | 0.889993 |
VDSS | 0.631 |
FU | 0.0674386 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.803 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.87 |
CYP2c9-inh | 0.798 |
CYP2c9-sub | 0.77 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.893 |
CYP3a4-inh | 0.76 |
CYP3a4-sub | 0.944 |
CL | 6.674 |
T12 | 0.18 |
hERG | 0.093 |
Ames | 0.072 |
ROA | 0.891 |
SkinSen | 0.627 |
Carcinogencity | 0.038 |
EI | 0.011 |
Respiratory | 0.018 |
NR-Aromatase | 0.408 |
Antiviral | Yes |
Prediction | 0.92838 |