Chemoinformaics analysis of RHEINOSIDE-C
Molecular Weight | 594.522 | nRot | 6 |
Heavy Atom Molecular Weight | 564.282 | nRig | 29 |
Exact Molecular Weight | 594.158 | nRing | 5 |
Solubility: LogS | -2.84 | nHRing | 2 |
Solubility: LogP | -0.863 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 42 | No. of Aromatic Carbocycles | 2 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 15 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 77.1238 |
nHD | 10 | BPOL | 37.0402 |
QED | 0.135 |
Synth | 4.782 |
Natural Product Likeliness | 1.64 |
NR-PPAR-gamma | 0.605 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.918 |
HIA | 0.999 |
CACO-2 | -6.564 |
MDCK | 0.0000704 |
BBB | 0.329 |
PPB | 0.507891 |
VDSS | 0.523 |
FU | 0.339541 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0 |
CL | 1.234 |
T12 | 0.383 |
hERG | 0.035 |
Ames | 0.183 |
ROA | 0.013 |
SkinSen | 0.024 |
Carcinogencity | 0.033 |
EI | 0.005 |
Respiratory | 0.021 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.826081 |