Chemoinformaics analysis of adpribose
Molecular Weight | 559.318 | nRot | 9 |
Heavy Atom Molecular Weight | 536.134 | nRig | 25 |
Exact Molecular Weight | 559.072 | nRing | 4 |
Solubility: LogS | -0.16 | nHRing | 4 |
Solubility: LogP | -4.166 | No. of Aliphatic Rings | 2 |
Acid Count | 2 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 0 |
nHetero | 21 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 5 | No. of Arom Atom | 9 |
No. of Oxygen atom | 14 | No. of Arom Bond | 10 |
nHA | 17 | APOL | 64.3742 |
nHD | 8 | BPOL | 53.7298 |
QED | 0.15 |
Synth | 6.035 |
Natural Product Likeliness | 0.868 |
NR-PPAR-gamma | 0.014 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.96 |
HIA | 0.999 |
CACO-2 | -6.507 |
MDCK | 0.0000646 |
BBB | 0.707 |
PPB | 0.120099 |
VDSS | 0.398 |
FU | 0.706818 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.109 |
CYP2c19-inh | 0.042 |
CYP2c19-sub | 0.031 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.277 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.049 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.001 |
CL | 1.432 |
T12 | 0.849 |
hERG | 0.019 |
Ames | 0.085 |
ROA | 0.129 |
SkinSen | 0.103 |
Carcinogencity | 0.406 |
EI | 0.006 |
Respiratory | 0.83 |
NR-Aromatase | 0.009 |
Antiviral | Yes |
Prediction | 0.527899 |