Chemoinformaics analysis of Nicotinic-Acid-N-Alpha-L-Arabinoside
Molecular Weight | 255.226 | nRot | 2 |
Heavy Atom Molecular Weight | 242.122 | nRig | 13 |
Exact Molecular Weight | 255.074 | nRing | 2 |
Solubility: LogS | -0.474 | nHRing | 2 |
Solubility: LogP | -2.268 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 11 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 6 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 32.9503 |
nHD | 3 | BPOL | 18.2237 |
QED | 0.484 |
Synth | 4.532 |
Natural Product Likeliness | 0.982 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.444 |
HIA | 0.971 |
CACO-2 | -5.735 |
MDCK | 0.000795659 |
BBB | 0.732 |
PPB | 0.0939898 |
VDSS | 0.356 |
FU | 0.909729 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.045 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.059 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.097 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.01 |
CL | 1.637 |
T12 | 0.862 |
hERG | 0.012 |
Ames | 0.036 |
ROA | 0.04 |
SkinSen | 0.04 |
Carcinogencity | 0.032 |
EI | 0.018 |
Respiratory | 0.012 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.791943 |