Chemoinformaics analysis of 3-Methylellagic acid 8-rhamnoside
Molecular Weight | 462.363 | nRot | 3 |
Heavy Atom Molecular Weight | 444.219 | nRig | 27 |
Exact Molecular Weight | 462.08 | nRing | 5 |
Solubility: LogS | -4.42 | nHRing | 3 |
Solubility: LogP | -0.12 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 51 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 2 |
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 | 16 |
No. of Oxygen atom | 12 | No. of Arom Bond | 19 |
nHA | 12 | APOL | 56.6963 |
nHD | 5 | BPOL | 28.4737 |
QED | 0.204 |
Synth | 4.33 |
Natural Product Likeliness | 1.761 |
NR-PPAR-gamma | 0.889 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.997 |
HIA | 0.758 |
CACO-2 | -6.183 |
MDCK | 0.0000316 |
BBB | 0.022 |
PPB | 0.734625 |
VDSS | 0.986 |
FU | 0.288797 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.015 |
CYP2c19-sub | 0.097 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.481 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.158 |
CYP3a4-inh | 0.063 |
CYP3a4-sub | 0.015 |
CL | 2.003 |
T12 | 0.487 |
hERG | 0.002 |
Ames | 0.363 |
ROA | 0.124 |
SkinSen | 0.142 |
Carcinogencity | 0.049 |
EI | 0.014 |
Respiratory | 0.049 |
NR-Aromatase | 0.674 |
Antiviral | Yes |
Prediction | 0.769444 |