Chemoinformaics analysis of Isorheagenine
Molecular Weight | 369.373 | nRot | 0 |
Heavy Atom Molecular Weight | 350.221 | nRig | 30 |
Exact Molecular Weight | 369.121 | nRing | 6 |
Solubility: LogS | -3.257 | nHRing | 4 |
Solubility: LogP | 1.898 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
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 | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 51.9811 |
nHD | 1 | BPOL | 29.4509 |
QED | 0.765 |
Synth | 3.941 |
Natural Product Likeliness | 1.634 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.029 |
Pgp-sub | 0.319 |
HIA | 0.001 |
CACO-2 | -4.908 |
MDCK | 0.0000335 |
BBB | 0.968 |
PPB | 0.925288 |
VDSS | 2.001 |
FU | 0.0780481 |
CYP1A2-inh | 0.36 |
CYP1A2-sub | 0.78 |
CYP2c19-inh | 0.863 |
CYP2c19-sub | 0.917 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.762 |
CYP2d6-inh | 0.969 |
CYP2d6-sub | 0.913 |
CYP3a4-inh | 0.948 |
CYP3a4-sub | 0.886 |
CL | 6.494 |
T12 | 0.257 |
hERG | 0.199 |
Ames | 0.937 |
ROA | 0.468 |
SkinSen | 0.391 |
Carcinogencity | 0.95 |
EI | 0.007 |
Respiratory | 0.842 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.726483 |