Chemoinformaics analysis of Uzarigenin-glucopyranosyl-glucopyranoside
Molecular Weight | 698.803 | nRot | 7 |
Heavy Atom Molecular Weight | 644.371 | nRig | 37 |
Exact Molecular Weight | 698.351 | nRing | 7 |
Solubility: LogS | -2.199 | nHRing | 3 |
Solubility: LogP | -0.614 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 103 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 14 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 105.685 |
nHD | 8 | BPOL | 63.7212 |
QED | 0.174 |
Synth | 5.648 |
Natural Product Likeliness | 2.232 |
NR-PPAR-gamma | 0.329 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.026 |
Pgp-sub | 0.061 |
HIA | 0.994 |
CACO-2 | -6.174 |
MDCK | 0.000147212 |
BBB | 0.149 |
PPB | 0.898602 |
VDSS | 0.336 |
FU | 0.108128 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.08 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.038 |
CL | 0.805 |
T12 | 0.105 |
hERG | 0.069 |
Ames | 0.095 |
ROA | 0.98 |
SkinSen | 0.018 |
Carcinogencity | 0.056 |
EI | 0.003 |
Respiratory | 0.494 |
NR-Aromatase | 0.885 |
Antiviral | Yes |
Prediction | 0.843064 |