Chemoinformaics analysis of ERYSIMOSIDE
Molecular Weight | 696.787 | nRot | 7 |
Heavy Atom Molecular Weight | 644.371 | nRig | 38 |
Exact Molecular Weight | 696.336 | nRing | 7 |
Solubility: LogS | -3.072 | nHRing | 3 |
Solubility: LogP | 0.541 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 101 | 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 | 52 | 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 | 104.351 |
nHD | 7 | BPOL | 62.5828 |
QED | 0.144 |
Synth | 5.877 |
Natural Product Likeliness | 2.666 |
NR-PPAR-gamma | 0.93 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.006 |
Pgp-sub | 1 |
HIA | 0.937 |
CACO-2 | -6.566 |
MDCK | 0.0000738 |
BBB | 0.168 |
PPB | 0.585049 |
VDSS | 0.479 |
FU | 0.203059 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.079 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.031 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.388 |
CYP3a4-sub | 0.161 |
CL | 0.914 |
T12 | 0.543 |
hERG | 0.243 |
Ames | 0.122 |
ROA | 0.373 |
SkinSen | 0.784 |
Carcinogencity | 0.896 |
EI | 0.008 |
Respiratory | 0.976 |
NR-Aromatase | 0.946 |
Antiviral | Yes |
Prediction | 0.858214 |