Chemoinformaics analysis of Azaleatin 3-glucoside
Molecular Weight | 478.406 | nRot | 5 |
Heavy Atom Molecular Weight | 456.23 | nRig | 24 |
Exact Molecular Weight | 478.111 | nRing | 4 |
Solubility: LogS | -3.944 | nHRing | 2 |
Solubility: LogP | 0.039 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 17 |
nHA | 12 | APOL | 61.0334 |
nHD | 7 | BPOL | 29.8826 |
QED | 0.238 |
Synth | 4.001 |
Natural Product Likeliness | 2.126 |
NR-PPAR-gamma | 0.78 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.026 |
Pgp-sub | 0.867 |
HIA | 0.54 |
CACO-2 | -6.185 |
MDCK | 0.0000182 |
BBB | 0.061 |
PPB | 0.839251 |
VDSS | 0.965 |
FU | 0.189925 |
CYP1A2-inh | 0.076 |
CYP1A2-sub | 0.081 |
CYP2c19-inh | 0.016 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.371 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.195 |
CYP3a4-inh | 0.072 |
CYP3a4-sub | 0.017 |
CL | 6.51 |
T12 | 0.889 |
hERG | 0.083 |
Ames | 0.812 |
ROA | 0.05 |
SkinSen | 0.159 |
Carcinogencity | 0.037 |
EI | 0.055 |
Respiratory | 0.027 |
NR-Aromatase | 0.811 |
Antiviral | Yes |
Prediction | 0.918044 |