Chemoinformaics analysis of Xylitol
Molecular Weight | 152.146 | nRot | 4 |
Heavy Atom Molecular Weight | 140.05 | nRig | 11 |
Exact Molecular Weight | 152.068 | nRing | 0 |
Solubility: LogS | -4.085 | nHRing | 0 |
Solubility: LogP | 4.167 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 20.3615 |
nHD | 5 | BPOL | 12.0385 |
QED | 0.669 |
Synth | 4.836 |
Natural Product Likeliness | 2.473 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.001 |
HIA | 0.006 |
CACO-2 | -4.414 |
MDCK | 0.0000183 |
BBB | 0.828 |
PPB | 0.965372 |
VDSS | 1.076 |
FU | 0.0365971 |
CYP1A2-inh | 0.18 |
CYP1A2-sub | 0.31 |
CYP2c19-inh | 0.082 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.259 |
CYP2c9-sub | 0.616 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.345 |
CYP3a4-inh | 0.351 |
CYP3a4-sub | 0.318 |
CL | 14.397 |
T12 | 0.156 |
hERG | 0.028 |
Ames | 0.007 |
ROA | 0.093 |
SkinSen | 0.127 |
Carcinogencity | 0.085 |
EI | 0.123 |
Respiratory | 0.174 |
NR-Aromatase | 0.009 |
Antiviral | No |
Prediction | 0.902523 |