Chemoinformaics analysis of Gelsenicine
Molecular Weight | 326.396 | nRot | 2 |
Heavy Atom Molecular Weight | 304.22 | nRig | 24 |
Exact Molecular Weight | 326.163 | nRing | 6 |
Solubility: LogS | -5.01 | nHRing | 4 |
Solubility: LogP | 2.986 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 51.0054 |
nHD | 0 | BPOL | 28.1206 |
QED | 0.839 |
Synth | 6.279 |
Natural Product Likeliness | 2.339 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.907 |
MDCK | 0.0000471 |
BBB | 0.932 |
PPB | 0.659997 |
VDSS | 0.964 |
FU | 0.18169 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.867 |
CYP2c19-inh | 0.124 |
CYP2c19-sub | 0.954 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.402 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.304 |
CYP3a4-inh | 0.462 |
CYP3a4-sub | 0.924 |
CL | 9.531 |
T12 | 0.047 |
hERG | 0.119 |
Ames | 0.687 |
ROA | 0.622 |
SkinSen | 0.115 |
Carcinogencity | 0.924 |
EI | 0.012 |
Respiratory | 0.792 |
NR-Aromatase | 0.941 |
Antiviral | No |
Prediction | 0.531906 |