Chemoinformaics analysis of Jalaric ester II
Molecular Weight | 566.732 | nRot | 19 |
Heavy Atom Molecular Weight | 516.332 | nRig | 16 |
Exact Molecular Weight | 566.345 | nRing | 3 |
Solubility: LogS | -3.583 | nHRing | 0 |
Solubility: LogP | 2.481 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 92.3277 |
nHD | 5 | BPOL | 54.5004 |
QED | 0.089 |
Synth | 6.129 |
Natural Product Likeliness | 1.777 |
NR-PPAR-gamma | 0.935 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.974 |
Pgp-sub | 0.048 |
HIA | 0.913 |
CACO-2 | -5.538 |
MDCK | 0.0000325 |
BBB | 0.425 |
PPB | 0.628155 |
VDSS | 0.434 |
FU | 0.142788 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.056 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.207 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.082 |
CYP3a4-inh | 0.201 |
CYP3a4-sub | 0.05 |
CL | 7.092 |
T12 | 0.785 |
hERG | 0.042 |
Ames | 0.006 |
ROA | 0.015 |
SkinSen | 0.503 |
Carcinogencity | 0.043 |
EI | 0.011 |
Respiratory | 0.582 |
NR-Aromatase | 0.909 |
Antiviral | Yes |
Prediction | 0.615552 |