Chemoinformaics analysis of BERBERINE-SULFATE
Molecular Weight | 433.438 | nRot | 2 |
Heavy Atom Molecular Weight | 414.286 | nRig | 25 |
Exact Molecular Weight | 433.083 | nRing | 5 |
Solubility: LogS | -6.311 | nHRing | 3 |
Solubility: LogP | 4.309 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | 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 | 8 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 56.4851 |
nHD | 1 | BPOL | 35.2389 |
QED | 0.674 |
Synth | 2.787 |
Natural Product Likeliness | 1.302 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 1 |
HIA | 0.003 |
CACO-2 | -5.202 |
MDCK | 0.0000346 |
BBB | 0.914 |
PPB | 0.931033 |
VDSS | 1.217 |
FU | 0.023355 |
CYP1A2-inh | 0.854 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.833 |
CYP2d6-inh | 0.956 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.465 |
CYP3a4-sub | 0.496 |
CL | 12.703 |
T12 | 0.219 |
hERG | 0.275 |
Ames | 0.406 |
ROA | 0.063 |
SkinSen | 0.869 |
Carcinogencity | 0.906 |
EI | 0.026 |
Respiratory | 0.84 |
NR-Aromatase | 0.744 |
Antiviral | Yes |
Prediction | 0.625408 |