Chemoinformaics analysis of 2,6-Diaminopurine
Molecular Weight | 150.145 | nRot | 0 |
Heavy Atom Molecular Weight | 144.097 | nRig | 12 |
Exact Molecular Weight | 150.065 | nRing | 2 |
Solubility: LogS | -2.701 | nHRing | 2 |
Solubility: LogP | -2.432 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | 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 | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 6 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 5 | APOL | 18.9508 |
nHD | 3 | BPOL | 8.86924 |
QED | 0.332 |
Synth | 4.14 |
Natural Product Likeliness | 0.001 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.99 |
HIA | 0.026 |
CACO-2 | -5.11 |
MDCK | 0.0000149 |
BBB | 0.604 |
PPB | 0.101693 |
VDSS | 0.842 |
FU | 0.714233 |
CYP1A2-inh | 0.018 |
CYP1A2-sub | 0.567 |
CYP2c19-inh | 0.208 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.003 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.029 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.166 |
CL | 4.099 |
T12 | 0.932 |
hERG | 0.058 |
Ames | 0.844 |
ROA | 0.981 |
SkinSen | 0.922 |
Carcinogencity | 0.463 |
EI | 0.792 |
Respiratory | 0.987 |
NR-Aromatase | 0.191 |
Antiviral | No |
Prediction | 0.747268 |