Chemoinformaics analysis of m-Xylene
Molecular Weight | 106.168 | nRot | 0 |
Heavy Atom Molecular Weight | 96.088 | nRig | 1 |
Exact Molecular Weight | 106.078 | nRing | 1 |
Solubility: LogS | -7.198 | nHRing | 0 |
Solubility: LogP | 12.313 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | 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 | 20.0279 |
nHD | 0 | BPOL | 10.0321 |
QED | 0.12 |
Synth | 1.708 |
Natural Product Likeliness | 0.217 |
NR-PPAR-gamma | 0.925 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.272 |
MDCK | 0.00000382 |
BBB | 0.002 |
PPB | 1.00158 |
VDSS | 2.615 |
FU | 0.00459355 |
CYP1A2-inh | 0.046 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.108 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.042 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.071 |
CYP3a4-sub | 0.004 |
CL | 2.897 |
T12 | 0.079 |
hERG | 0.367 |
Ames | 0.005 |
ROA | 0.006 |
SkinSen | 0.971 |
Carcinogencity | 0.02 |
EI | 0.91 |
Respiratory | 0.654 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.914072 |