Chemoinformaics analysis of Cumingianoside
Molecular Weight | 696.919 | nRot | 9 |
Heavy Atom Molecular Weight | 632.407 | nRig | 29 |
Exact Molecular Weight | 696.445 | nRing | 6 |
Solubility: LogS | -3.226 | nHRing | 1 |
Solubility: LogP | 2.281 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 0 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 38 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 11 | No. of Arom Bond | 0 |
nHA | 11 | APOL | 114.957 |
nHD | 7 | BPOL | 70.2812 |
QED | 0.139 |
Synth | 5.799 |
Natural Product Likeliness | 3.142 |
NR-PPAR-gamma | 0.478 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.243 |
Pgp-sub | 0.066 |
HIA | 0.766 |
CACO-2 | -5.198 |
MDCK | 0.0000974 |
BBB | 0.064 |
PPB | 0.887525 |
VDSS | 0.678 |
FU | 0.135132 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.096 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.621 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.127 |
CYP3a4-inh | 0.044 |
CYP3a4-sub | 0.112 |
CL | 1.312 |
T12 | 0.039 |
hERG | 0.025 |
Ames | 0.065 |
ROA | 0.097 |
SkinSen | 0.007 |
Carcinogencity | 0.012 |
EI | 0.004 |
Respiratory | 0.569 |
NR-Aromatase | 0.792 |
Antiviral | Yes |
Prediction | 0.801281 |