Chemoinformaics analysis of Epiberberine
Molecular Weight | 336.367 | nRot | 2 |
Heavy Atom Molecular Weight | 318.223 | nRig | 25 |
Exact Molecular Weight | 336.123 | nRing | 5 |
Solubility: LogS | -6.338 | nHRing | 3 |
Solubility: LogP | 4.244 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 4 | APOL | 49.7103 |
nHD | 0 | BPOL | 26.7117 |
QED | 0.674 |
Synth | 2.842 |
Natural Product Likeliness | 1.374 |
NR-PPAR-gamma | 0.001 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 1 |
HIA | 0.003 |
CACO-2 | -5.162 |
MDCK | 0.000033 |
BBB | 0.885 |
PPB | 0.912871 |
VDSS | 1.281 |
FU | 0.0225011 |
CYP1A2-inh | 0.853 |
CYP1A2-sub | 0.892 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.865 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.851 |
CYP2d6-inh | 0.957 |
CYP2d6-sub | 0.937 |
CYP3a4-inh | 0.495 |
CYP3a4-sub | 0.472 |
CL | 12.375 |
T12 | 0.248 |
hERG | 0.155 |
Ames | 0.451 |
ROA | 0.058 |
SkinSen | 0.887 |
Carcinogencity | 0.892 |
EI | 0.025 |
Respiratory | 0.866 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.800997 |