Chemoinformaics analysis of Acetylursolic acid
Molecular Weight | 498.748 | nRot | 2 |
Heavy Atom Molecular Weight | 448.348 | nRig | 28 |
Exact Molecular Weight | 498.371 | nRing | 5 |
Solubility: LogS | -5.442 | nHRing | 0 |
Solubility: LogP | 6.427 | 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 | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 4 |
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 | 0.313 |
Synth | 4.756 |
Natural Product Likeliness | 3.138 |
NR-PPAR-gamma | 0.944 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -5.097 |
MDCK | 0.0000159 |
BBB | 0.418 |
PPB | 0.99782 |
VDSS | 0.643 |
FU | 0.0204396 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.289 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.686 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.167 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.504 |
CL | 1.886 |
T12 | 0.013 |
hERG | 0.001 |
Ames | 0.011 |
ROA | 0.16 |
SkinSen | 0.012 |
Carcinogencity | 0.034 |
EI | 0.142 |
Respiratory | 0.957 |
NR-Aromatase | 0.825 |
Antiviral | Yes |
Prediction | 0.738457 |