Chemoinformaics analysis of Isoliensinine
Molecular Weight | 610.751 | nRot | 9 |
Heavy Atom Molecular Weight | 568.415 | nRig | 34 |
Exact Molecular Weight | 610.304 | nRing | 6 |
Solubility: LogS | -3.109 | nHRing | 2 |
Solubility: LogP | 4.739 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 87 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 4 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 24 |
No. of Oxygen atom | 6 | No. of Arom Bond | 24 |
nHA | 8 | APOL | 96.8073 |
nHD | 2 | BPOL | 52.4987 |
QED | 0.224 |
Synth | 3.663 |
Natural Product Likeliness | 0.683 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.999 |
Pgp-sub | 0.012 |
HIA | 0.005 |
CACO-2 | -5.601 |
MDCK | 0.0000135 |
BBB | 0.257 |
PPB | 0.921418 |
VDSS | 1.31 |
FU | 0.0695507 |
CYP1A2-inh | 0.089 |
CYP1A2-sub | 0.978 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.62 |
CYP2d6-inh | 0.028 |
CYP2d6-sub | 0.971 |
CYP3a4-inh | 0.069 |
CYP3a4-sub | 0.951 |
CL | 12.065 |
T12 | 0.521 |
hERG | 0.967 |
Ames | 0.097 |
ROA | 0.19 |
SkinSen | 0.919 |
Carcinogencity | 0.033 |
EI | 0.004 |
Respiratory | 0.402 |
NR-Aromatase | 0.481 |
Antiviral | Yes |
Prediction | 0.850809 |