Chemoinformaics analysis of Donaxine
Molecular Weight | 174.247 | nRot | 2 |
Heavy Atom Molecular Weight | 160.135 | nRig | 10 |
Exact Molecular Weight | 174.116 | nRing | 2 |
Solubility: LogS | -1.178 | nHRing | 1 |
Solubility: LogP | 1.943 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 9 |
No. of Oxygen atom | 0 | No. of Arom Bond | 10 |
nHA | 1 | APOL | 29.9051 |
nHD | 1 | BPOL | 16.3249 |
QED | 0.739 |
Synth | 1.837 |
Natural Product Likeliness | -0.762 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.005 |
CACO-2 | -4.44 |
MDCK | 0.0000112 |
BBB | 0.988 |
PPB | 0.269529 |
VDSS | 2.704 |
FU | 0.67875 |
CYP1A2-inh | 0.446 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.049 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.648 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.93 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.291 |
CL | 10.459 |
T12 | 0.76 |
hERG | 0.082 |
Ames | 0.038 |
ROA | 0.944 |
SkinSen | 0.862 |
Carcinogencity | 0.059 |
EI | 0.382 |
Respiratory | 0.98 |
NR-Aromatase | 0.151 |
Antiviral | No |
Prediction | 0.656064 |