Chemoinformaics analysis of ethion
Molecular Weight | 384.487 | nRot | 12 |
Heavy Atom Molecular Weight | 362.311 | nRig | 2 |
Exact Molecular Weight | 383.988 | nRing | 0 |
Solubility: LogS | -5.402 | nHRing | 0 |
Solubility: LogP | 4.904 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 51.7674 |
nHD | 0 | BPOL | 42.2346 |
QED | 0.343 |
Synth | 3.602 |
Natural Product Likeliness | 0.129 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.73 |
MDCK | 0.0000211 |
BBB | 0.013 |
PPB | 1.01831 |
VDSS | 1.186 |
FU | 0.012998 |
CYP1A2-inh | 0.844 |
CYP1A2-sub | 0.924 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.874 |
CYP2c9-inh | 0.83 |
CYP2c9-sub | 0.892 |
CYP2d6-inh | 0.033 |
CYP2d6-sub | 0.861 |
CYP3a4-inh | 0.149 |
CYP3a4-sub | 0.085 |
CL | 8.065 |
T12 | 0.265 |
hERG | 0.016 |
Ames | 0.055 |
ROA | 0.984 |
SkinSen | 0.914 |
Carcinogencity | 0.044 |
EI | 0.933 |
Respiratory | 0.971 |
NR-Aromatase | 0.92 |
Antiviral | No |
Prediction | 0.67884 |