Chemoinformaics analysis of emodin-8-beta-d-glucoside
Molecular Weight | 436.552 | nRot | 4 |
Heavy Atom Molecular Weight | 404.296 | nRig | 2 |
Exact Molecular Weight | 436.236 | nRing | 5 |
Solubility: LogS | -1.126 | nHRing | 3 |
Solubility: LogP | 1.556 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 70.1654 |
nHD | 1 | BPOL | 39.5906 |
QED | 0.616 |
Synth | 3.647 |
Natural Product Likeliness | 3.385 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.288 |
MDCK | 0.0000181 |
BBB | 0.996 |
PPB | 0.618716 |
VDSS | 1.141 |
FU | 0.534882 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.215 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.262 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.203 |
CYP3a4-sub | 0.251 |
CL | 7.183 |
T12 | 0.837 |
hERG | 0.011 |
Ames | 0.007 |
ROA | 0.031 |
SkinSen | 0.839 |
Carcinogencity | 0.062 |
EI | 0.991 |
Respiratory | 0.073 |
NR-Aromatase | 0.048 |
Antiviral | Yes |
Prediction | 0.912858 |