Chemoinformaics analysis of ACETYLALEURITOLIC-ACID
Molecular Weight | 498.748 | nRot | 3 |
Heavy Atom Molecular Weight | 448.348 | nRig | 28 |
Exact Molecular Weight | 498.371 | nRing | 5 |
Solubility: LogS | -5.297 | nHRing | 0 |
Solubility: LogP | 6.342 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 89.9876 |
nHD | 1 | BPOL | 53.6324 |
QED | 0.32 |
Synth | 4.725 |
Natural Product Likeliness | 3.012 |
NR-PPAR-gamma | 0.872 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -5.061 |
MDCK | 0.0000175 |
BBB | 0.606 |
PPB | 0.986946 |
VDSS | 0.727 |
FU | 0.0268376 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.387 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.951 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.45 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.363 |
CL | 2.109 |
T12 | 0.019 |
hERG | 0.007 |
Ames | 0.01 |
ROA | 0.185 |
SkinSen | 0.029 |
Carcinogencity | 0.016 |
EI | 0.029 |
Respiratory | 0.912 |
NR-Aromatase | 0.178 |
Antiviral | Yes |
Prediction | 0.806923 |