Chemoinformaics analysis of Xylan
Molecular Weight | 574.529 | nRot | 8 |
Heavy Atom Molecular Weight | 536.225 | nRig | 24 |
Exact Molecular Weight | 574.211 | nRing | 4 |
Solubility: LogS | 0.215 | nHRing | 4 |
Solubility: LogP | -3.59 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 4 |
No. of Carbon atom | 22 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 17 | No. of Arom Bond | 0 |
nHA | 17 | APOL | 75.7121 |
nHD | 8 | BPOL | 53.7459 |
QED | 0.134 |
Synth | 5.109 |
Natural Product Likeliness | 0.81 |
NR-PPAR-gamma | 0.036 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0.929 |
HIA | 0.999 |
CACO-2 | -6.284 |
MDCK | 0.000259495 |
BBB | 0.337 |
PPB | 0.079528 |
VDSS | -0.002 |
FU | 0.60891 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.023 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.085 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.001 |
CL | 0.701 |
T12 | 0.222 |
hERG | 0.171 |
Ames | 0.131 |
ROA | 0.25 |
SkinSen | 0.031 |
Carcinogencity | 0.057 |
EI | 0.01 |
Respiratory | 0.008 |
NR-Aromatase | 0.427 |
Antiviral | Yes |
Prediction | 0.652001 |