Chemoinformaics analysis of 2?- hydroxyursolic acid
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -4.09 | nHRing | 0 |
Solubility: LogP | 5.304 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.405 |
Synth | 4.907 |
Natural Product Likeliness | 3.264 |
NR-PPAR-gamma | 0.711 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.04 |
CACO-2 | -5.28 |
MDCK | 0.0000193 |
BBB | 0.739 |
PPB | 0.987605 |
VDSS | 0.705 |
FU | 0.0291203 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.415 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.091 |
CYP2c9-sub | 0.765 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.179 |
CYP3a4-inh | 0.112 |
CYP3a4-sub | 0.323 |
CL | 2.764 |
T12 | 0.022 |
hERG | 0.001 |
Ames | 0.018 |
ROA | 0.227 |
SkinSen | 0.009 |
Carcinogencity | 0.033 |
EI | 0.025 |
Respiratory | 0.952 |
NR-Aromatase | 0.81 |
Antiviral | No |
Prediction | 0.647466 |