Chemoinformaics analysis of RHEIN-8-GLUCOSIDE
Molecular Weight | 446.364 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 25 |
Exact Molecular Weight | 446.085 | nRing | 4 |
Solubility: LogS | -2.758 | nHRing | 1 |
Solubility: LogP | 0.705 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | 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 | 11 | No. of Arom Bond | 12 |
nHA | 10 | APOL | 55.8943 |
nHD | 6 | BPOL | 24.1337 |
QED | 0.289 |
Synth | 3.811 |
Natural Product Likeliness | 1.818 |
NR-PPAR-gamma | 0.623 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.227 |
Pgp-sub | 0.416 |
HIA | 0.925 |
CACO-2 | -6.39 |
MDCK | 0.0000122 |
BBB | 0.183 |
PPB | 0.754542 |
VDSS | 0.458 |
FU | 0.167237 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.094 |
CYP3a4-inh | 0.036 |
CYP3a4-sub | 0.024 |
CL | 1.285 |
T12 | 0.357 |
hERG | 0.05 |
Ames | 0.866 |
ROA | 0.018 |
SkinSen | 0.056 |
Carcinogencity | 0.472 |
EI | 0.016 |
Respiratory | 0.024 |
NR-Aromatase | 0.029 |
Antiviral | Yes |
Prediction | 0.925533 |