Chemoinformaics analysis of Quadranguloside
Molecular Weight | 1107.29 | nRot | 18 |
Heavy Atom Molecular Weight | 1016.57 | nRig | 47 |
Exact Molecular Weight | 1106.59 | nRing | 9 |
Solubility: LogS | -1.27 | nHRing | 4 |
Solubility: LogP | -2.09 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 167 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 77 | No. of Aromatic Carbocycles | 0 |
nHetero | 23 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 90 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 54 | No. of Saturated Rings | 9 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 23 | No. of Arom Bond | 0 |
nHA | 23 | APOL | 168.637 |
nHD | 15 | BPOL | 104.177 |
QED | 0.049 |
Synth | 7.559 |
Natural Product Likeliness | 1.922 |
NR-PPAR-gamma | 0.548 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.789 |
Pgp-sub | 0.037 |
HIA | 1 |
CACO-2 | -6.357 |
MDCK | 0.000308278 |
BBB | 0.15 |
PPB | 0.788687 |
VDSS | -0.264 |
FU | 0.107753 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.039 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.079 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.001 |
CL | 0.126 |
T12 | 0.048 |
hERG | 0.033 |
Ames | 0.067 |
ROA | 0.098 |
SkinSen | 0.004 |
Carcinogencity | 0.005 |
EI | 0.001 |
Respiratory | 0.025 |
NR-Aromatase | 0.715 |
Antiviral | Yes |
Prediction | 0.834945 |