Chemoinformaics analysis of 2-Ethyl-m-xylene
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -3.763 | nHRing | 0 |
Solubility: LogP | 3.842 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 26.0351 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.554 |
Synth | 1.698 |
Natural Product Likeliness | -0.356 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.012 |
Pgp-sub | 0.023 |
HIA | 0.004 |
CACO-2 | -4.384 |
MDCK | 0.0000252 |
BBB | 0.867 |
PPB | 0.93315 |
VDSS | 2.095 |
FU | 0.0633359 |
CYP1A2-inh | 0.942 |
CYP1A2-sub | 0.946 |
CYP2c19-inh | 0.747 |
CYP2c19-sub | 0.802 |
CYP2c9-inh | 0.302 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.52 |
CYP2d6-sub | 0.914 |
CYP3a4-inh | 0.224 |
CYP3a4-sub | 0.436 |
CL | 9.778 |
T12 | 0.498 |
hERG | 0.021 |
Ames | 0.023 |
ROA | 0.025 |
SkinSen | 0.172 |
Carcinogencity | 0.376 |
EI | 0.993 |
Respiratory | 0.083 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.916617 |