Chemoinformaics analysis of Bis(Acetic Acid)
Molecular Weight | 1219.19 | nRot | 25 |
Heavy Atom Molecular Weight | 1168.79 | nRig | 56 |
Exact Molecular Weight | 1218.26 | nRing | 8 |
Solubility: LogS | -3.227 | nHRing | 0 |
Solubility: LogP | 6.607 | No. of Aliphatic Rings | 0 |
Acid Count | 4 | No. of Aromatic Rings | 8 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 136 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 86 | No. of Aromatic Carbocycles | 8 |
nHetero | 30 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 56 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 8 | No. of Arom Atom | 44 |
No. of Oxygen atom | 20 | No. of Arom Bond | 46 |
nHA | 22 | APOL | 157.5 |
nHD | 10 | BPOL | 81.9203 |
QED | 0.014 |
Synth | 4.394 |
Natural Product Likeliness | -0.359 |
NR-PPAR-gamma | 0.122 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.999 |
HIA | 0.997 |
CACO-2 | -6.416 |
MDCK | 0.00000697 |
BBB | 0 |
PPB | 1.09204 |
VDSS | 0.214 |
FU | 0.00257882 |
CYP1A2-inh | 0.144 |
CYP1A2-sub | 0.122 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.058 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.002 |
CL | 0.562 |
T12 | 0.638 |
hERG | 0.007 |
Ames | 0.247 |
ROA | 0.001 |
SkinSen | 0.822 |
Carcinogencity | 0.383 |
EI | 0.067 |
Respiratory | 0.218 |
NR-Aromatase | 0.046 |
Antiviral | Yes |
Prediction | 0.706782 |