Chemoinformaics analysis of Etioline
Molecular Weight | 413.646 | nRot | 2 |
Heavy Atom Molecular Weight | 370.302 | nRig | 26 |
Exact Molecular Weight | 413.329 | nRing | 5 |
Solubility: LogS | -5.499 | nHRing | 1 |
Solubility: LogP | 5.48 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 43 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 76.4661 |
nHD | 2 | BPOL | 44.2779 |
QED | 0.595 |
Synth | 5.047 |
Natural Product Likeliness | 2.744 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.221 |
Pgp-sub | 0.01 |
HIA | 0.016 |
CACO-2 | -4.759 |
MDCK | 0.0000191 |
BBB | 0.864 |
PPB | 0.969753 |
VDSS | 1.303 |
FU | 0.0205797 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.828 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.135 |
CYP2d6-inh | 0.055 |
CYP2d6-sub | 0.847 |
CYP3a4-inh | 0.294 |
CYP3a4-sub | 0.471 |
CL | 18.203 |
T12 | 0.026 |
hERG | 0.018 |
Ames | 0.032 |
ROA | 0.69 |
SkinSen | 0.037 |
Carcinogencity | 0.32 |
EI | 0.009 |
Respiratory | 0.816 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.55343 |