Chemoinformaics analysis of 1-METHYLXANTHINE
Molecular Weight | 166.14 | nRot | 0 |
Heavy Atom Molecular Weight | 160.092 | nRig | 12 |
Exact Molecular Weight | 166.049 | nRing | 2 |
Solubility: LogS | -2.469 | nHRing | 2 |
Solubility: LogP | -0.576 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 18 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | 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 | 4 | APOL | 20.0248 |
nHD | 2 | BPOL | 11.7452 |
QED | 0.523 |
Synth | 3.081 |
Natural Product Likeliness | -0.267 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.899 |
HIA | 0.03 |
CACO-2 | -4.902 |
MDCK | 0.0000058 |
BBB | 0.328 |
PPB | 0.291801 |
VDSS | 0.947 |
FU | 0.722603 |
CYP1A2-inh | 0.047 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.027 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.346 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.023 |
CYP3a4-sub | 0.637 |
CL | 6.975 |
T12 | 0.936 |
hERG | 0.015 |
Ames | 0.019 |
ROA | 0.678 |
SkinSen | 0.081 |
Carcinogencity | 0.105 |
EI | 0.201 |
Respiratory | 0.969 |
NR-Aromatase | 0.01 |
Antiviral | Yes |
Prediction | 0.675599 |