Chemoinformaics analysis of 2-Ethyl-p-xylene
Molecular Weight | 134.222 | nRot | 1 |
Heavy Atom Molecular Weight | 120.11 | nRig | 6 |
Exact Molecular Weight | 134.11 | nRing | 1 |
Solubility: LogS | -4.102 | nHRing | 0 |
Solubility: LogP | 4.101 | 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 | 1.508 |
Natural Product Likeliness | -0.873 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0.007 |
HIA | 0.005 |
CACO-2 | -4.386 |
MDCK | 0.0000222 |
BBB | 0.915 |
PPB | 0.936735 |
VDSS | 1.951 |
FU | 0.055161 |
CYP1A2-inh | 0.94 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.768 |
CYP2c19-sub | 0.853 |
CYP2c9-inh | 0.402 |
CYP2c9-sub | 0.601 |
CYP2d6-inh | 0.73 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.224 |
CYP3a4-sub | 0.517 |
CL | 10.462 |
T12 | 0.436 |
hERG | 0.037 |
Ames | 0.025 |
ROA | 0.025 |
SkinSen | 0.194 |
Carcinogencity | 0.336 |
EI | 0.995 |
Respiratory | 0.042 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.917617 |