Chemoinformaics analysis of Jacein
Molecular Weight | 522.459 | nRot | 7 |
Heavy Atom Molecular Weight | 496.251 | nRig | 24 |
Exact Molecular Weight | 522.137 | nRing | 4 |
Solubility: LogS | -4.047 | nHRing | 2 |
Solubility: LogP | 0.644 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 13 | No. of Arom Bond | 17 |
nHA | 13 | APOL | 67.8426 |
nHD | 6 | BPOL | 37.3674 |
QED | 0.244 |
Synth | 4.055 |
Natural Product Likeliness | 1.911 |
NR-PPAR-gamma | 0.918 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.679 |
Pgp-sub | 0.666 |
HIA | 0.235 |
CACO-2 | -5.878 |
MDCK | 0.000031 |
BBB | 0.16 |
PPB | 0.734188 |
VDSS | 0.811 |
FU | 0.287605 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.959 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.198 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.404 |
CYP2d6-inh | 0.037 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.045 |
CL | 5.07 |
T12 | 0.835 |
hERG | 0.185 |
Ames | 0.684 |
ROA | 0.027 |
SkinSen | 0.054 |
Carcinogencity | 0.033 |
EI | 0.024 |
Respiratory | 0.018 |
NR-Aromatase | 0.771 |
Antiviral | Yes |
Prediction | 0.92597 |