Chemoinformaics analysis of Emodin 8-glucoside
Molecular Weight | 432.381 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -3.504 | nHRing | 1 |
Solubility: LogP | 1.058 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 10 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 56.4259 |
nHD | 6 | BPOL | 25.2721 |
QED | 0.312 |
Synth | 3.936 |
Natural Product Likeliness | 2.087 |
NR-PPAR-gamma | 0.824 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.375 |
Pgp-sub | 0.948 |
HIA | 0.843 |
CACO-2 | -6.055 |
MDCK | 0.0000104 |
BBB | 0.076 |
PPB | 0.874444 |
VDSS | 0.779 |
FU | 0.0563211 |
CYP1A2-inh | 0.103 |
CYP1A2-sub | 0.049 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.129 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.157 |
CYP3a4-inh | 0.146 |
CYP3a4-sub | 0.094 |
CL | 7.778 |
T12 | 0.269 |
hERG | 0.029 |
Ames | 0.889 |
ROA | 0.046 |
SkinSen | 0.04 |
Carcinogencity | 0.497 |
EI | 0.057 |
Respiratory | 0.023 |
NR-Aromatase | 0.35 |
Antiviral | Yes |
Prediction | 0.915089 |