Chemoinformaics analysis of 2,3,4-TRI-O-METHYL-D-XYLOSE
Molecular Weight | 192.211 | nRot | 7 |
Heavy Atom Molecular Weight | 176.083 | nRig | 1 |
Exact Molecular Weight | 192.1 | nRing | 0 |
Solubility: LogS | 0.263 | nHRing | 0 |
Solubility: LogP | -1.128 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 28.0387 |
nHD | 1 | BPOL | 22.1273 |
QED | 0.536 |
Synth | 4.148 |
Natural Product Likeliness | 1.737 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.34 |
CACO-2 | -4.879 |
MDCK | 0.000189945 |
BBB | 0.083 |
PPB | 0.24763 |
VDSS | 0.606 |
FU | 0.779525 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.253 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.417 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.017 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.135 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.275 |
CL | 5.327 |
T12 | 0.671 |
hERG | 0.053 |
Ames | 0.139 |
ROA | 0.019 |
SkinSen | 0.646 |
Carcinogencity | 0.014 |
EI | 0.343 |
Respiratory | 0.018 |
NR-Aromatase | 0.308 |
Antiviral | No |
Prediction | 0.92847 |