Chemoinformaics analysis of emodin-1-glucoside
Molecular Weight | 432.381 | nRot | 3 |
Heavy Atom Molecular Weight | 412.221 | nRig | 24 |
Exact Molecular Weight | 432.106 | nRing | 4 |
Solubility: LogS | -3.476 | nHRing | 1 |
Solubility: LogP | 1.038 | 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 | 3.913 |
Natural Product Likeliness | 2.008 |
NR-PPAR-gamma | 0.816 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.375 |
Pgp-sub | 0.951 |
HIA | 0.839 |
CACO-2 | -6.05 |
MDCK | 0.00000954 |
BBB | 0.077 |
PPB | 0.875941 |
VDSS | 0.768 |
FU | 0.0565311 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.048 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.121 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.155 |
CYP3a4-inh | 0.156 |
CYP3a4-sub | 0.092 |
CL | 7.777 |
T12 | 0.283 |
hERG | 0.028 |
Ames | 0.889 |
ROA | 0.045 |
SkinSen | 0.041 |
Carcinogencity | 0.471 |
EI | 0.058 |
Respiratory | 0.024 |
NR-Aromatase | 0.302 |
Antiviral | Yes |
Prediction | 0.915089 |