Chemoinformaics analysis of LAPPAOL-D
Molecular Weight | 568.619 | nRot | 12 |
Heavy Atom Molecular Weight | 532.331 | nRig | 24 |
Exact Molecular Weight | 568.231 | nRing | 4 |
Solubility: LogS | -4.656 | nHRing | 1 |
Solubility: LogP | 2.612 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | 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 | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 83.7945 |
nHD | 4 | BPOL | 45.6635 |
QED | 0.24 |
Synth | 4.061 |
Natural Product Likeliness | 1.487 |
NR-PPAR-gamma | 0.887 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.708 |
Pgp-sub | 0.017 |
HIA | 0.031 |
CACO-2 | -4.881 |
MDCK | 0.0000108 |
BBB | 0.055 |
PPB | 0.912064 |
VDSS | 0.728 |
FU | 0.0995613 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.921 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.374 |
CYP2c9-sub | 0.768 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.869 |
CYP3a4-sub | 0.928 |
CL | 13.316 |
T12 | 0.792 |
hERG | 0.128 |
Ames | 0.051 |
ROA | 0.053 |
SkinSen | 0.696 |
Carcinogencity | 0.041 |
EI | 0.013 |
Respiratory | 0.035 |
NR-Aromatase | 0.674 |
Antiviral | Yes |
Prediction | 0.891047 |