Chemoinformaics analysis of Acetylcysteine
Molecular Weight | 163.198 | nRot | 3 |
Heavy Atom Molecular Weight | 154.126 | nRig | 2 |
Exact Molecular Weight | 163.03 | nRing | 0 |
Solubility: LogS | -0.688 | nHRing | 0 |
Solubility: LogP | -0.402 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 20.7571 |
nHD | 3 | BPOL | 13.7949 |
QED | 0.492 |
Synth | 2.549 |
Natural Product Likeliness | 0.222 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.004 |
HIA | 0.025 |
CACO-2 | -6.19 |
MDCK | 0.000209569 |
BBB | 0.223 |
PPB | 0.104944 |
VDSS | 0.272 |
FU | 0.844075 |
CYP1A2-inh | 0.004 |
CYP1A2-sub | 0.063 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.648 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.015 |
CL | 2.341 |
T12 | 0.775 |
hERG | 0.005 |
Ames | 0.943 |
ROA | 0.019 |
SkinSen | 0.332 |
Carcinogencity | 0.09 |
EI | 0.061 |
Respiratory | 0.774 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.919133 |