Chemoinformaics analysis of XANTHINE
Molecular Weight | 152.113 | nRot | 0 |
Heavy Atom Molecular Weight | 148.081 | nRig | 12 |
Exact Molecular Weight | 152.033 | nRing | 2 |
Solubility: LogS | -3.003 | nHRing | 2 |
Solubility: LogP | -0.908 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 15 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 9 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 3 | APOL | 17.0212 |
nHD | 3 | BPOL | 8.59883 |
QED | 0.449 |
Synth | 2.856 |
Natural Product Likeliness | -0.501 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.45 |
HIA | 0.973 |
CACO-2 | -5.444 |
MDCK | 0.00000694 |
BBB | 0.03 |
PPB | 0.139038 |
VDSS | 0.548 |
FU | 0.743268 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.976 |
CYP2c19-inh | 0.036 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.065 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.014 |
CYP3a4-inh | 0.015 |
CYP3a4-sub | 0.299 |
CL | 8.279 |
T12 | 0.952 |
hERG | 0.018 |
Ames | 0.055 |
ROA | 0.998 |
SkinSen | 0.334 |
Carcinogencity | 0.113 |
EI | 0.95 |
Respiratory | 0.981 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.824633 |