Chemoinformaics analysis of QUINOA-SAPONIN-6
Molecular Weight | 1119.26 | nRot | 12 |
Heavy Atom Molecular Weight | 1032.57 | nRig | 52 |
Exact Molecular Weight | 1118.55 | nRing | 9 |
Solubility: LogS | -1.732 | nHRing | 4 |
Solubility: LogP | -0.558 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 164 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 78 | No. of Aromatic Carbocycles | 0 |
nHetero | 24 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 86 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 8 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 24 | No. of Arom Bond | 0 |
nHA | 24 | APOL | 166.772 |
nHD | 13 | BPOL | 103.636 |
QED | 0.056 |
Synth | 6.849 |
Natural Product Likeliness | 2.11 |
NR-PPAR-gamma | 0.802 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.971 |
Pgp-sub | 0.057 |
HIA | 0.999 |
CACO-2 | -6.211 |
MDCK | 0.000529707 |
BBB | 0.139 |
PPB | 0.47879 |
VDSS | -0.09 |
FU | 0.193243 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.136 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.032 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.059 |
CYP3a4-inh | 0.035 |
CYP3a4-sub | 0.007 |
CL | 0.407 |
T12 | 0.016 |
hERG | 0.002 |
Ames | 0.083 |
ROA | 0.239 |
SkinSen | 0 |
Carcinogencity | 0.022 |
EI | 0.001 |
Respiratory | 0.013 |
NR-Aromatase | 0.725 |
Antiviral | Yes |
Prediction | 0.823567 |