Chemoinformaics analysis of XYLOBIOSE
Molecular Weight | 282.245 | nRot | 2 |
Heavy Atom Molecular Weight | 264.101 | nRig | 12 |
Exact Molecular Weight | 282.095 | nRing | 2 |
Solubility: LogS | -0.025 | nHRing | 2 |
Solubility: LogP | -2.896 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 10 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 9 | No. of Arom Bond | 0 |
nHA | 9 | APOL | 35.9203 |
nHD | 6 | BPOL | 23.2657 |
QED | 0.297 |
Synth | 4.421 |
Natural Product Likeliness | 2.273 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.809 |
HIA | 0.965 |
CACO-2 | -5.703 |
MDCK | 0.000352961 |
BBB | 0.487 |
PPB | 0.128157 |
VDSS | 0.316 |
FU | 0.734007 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.069 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.132 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.004 |
CL | 1.225 |
T12 | 0.588 |
hERG | 0.049 |
Ames | 0.325 |
ROA | 0.24 |
SkinSen | 0.027 |
Carcinogencity | 0.024 |
EI | 0.018 |
Respiratory | 0.024 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.768504 |