Chemoinformaics analysis of Elliptone
Molecular Weight | 352.342 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 26 |
Exact Molecular Weight | 352.095 | nRing | 5 |
Solubility: LogS | -5.285 | nHRing | 3 |
Solubility: LogP | 3.723 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 15 |
No. of Oxygen atom | 6 | No. of Arom Bond | 16 |
nHA | 6 | APOL | 48.8807 |
nHD | 0 | BPOL | 25.5993 |
QED | 0.702 |
Synth | 3.439 |
Natural Product Likeliness | 1.544 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.794 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.848 |
MDCK | 0.0000682 |
BBB | 0.096 |
PPB | 0.914434 |
VDSS | 0.665 |
FU | 0.0981794 |
CYP1A2-inh | 0.542 |
CYP1A2-sub | 0.929 |
CYP2c19-inh | 0.951 |
CYP2c19-sub | 0.739 |
CYP2c9-inh | 0.884 |
CYP2c9-sub | 0.896 |
CYP2d6-inh | 0.732 |
CYP2d6-sub | 0.895 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.448 |
CL | 10.826 |
T12 | 0.127 |
hERG | 0.127 |
Ames | 0.25 |
ROA | 0.69 |
SkinSen | 0.2 |
Carcinogencity | 0.402 |
EI | 0.146 |
Respiratory | 0.403 |
NR-Aromatase | 0.749 |
Antiviral | Yes |
Prediction | 0.763421 |