Chemoinformaics analysis of AKNADICINE
Molecular Weight | 345.395 | nRot | 3 |
Heavy Atom Molecular Weight | 322.211 | nRig | 21 |
Exact Molecular Weight | 345.158 | nRing | 4 |
Solubility: LogS | -2.323 | nHRing | 1 |
Solubility: LogP | 1.375 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 6 | APOL | 52.1762 |
nHD | 2 | BPOL | 29.7198 |
QED | 0.87 |
Synth | 4.238 |
Natural Product Likeliness | 2.339 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.164 |
HIA | 0.008 |
CACO-2 | -4.802 |
MDCK | 0.000018 |
BBB | 0.975 |
PPB | 0.536929 |
VDSS | 1.874 |
FU | 0.369846 |
CYP1A2-inh | 0.126 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.217 |
CYP2c19-sub | 0.9 |
CYP2c9-inh | 0.071 |
CYP2c9-sub | 0.543 |
CYP2d6-inh | 0.336 |
CYP2d6-sub | 0.811 |
CYP3a4-inh | 0.471 |
CYP3a4-sub | 0.928 |
CL | 6.091 |
T12 | 0.587 |
hERG | 0.052 |
Ames | 0.052 |
ROA | 0.561 |
SkinSen | 0.091 |
Carcinogencity | 0.279 |
EI | 0.012 |
Respiratory | 0.905 |
NR-Aromatase | 0.737 |
Antiviral | Yes |
Prediction | 0.518855 |