Chemoinformaics analysis of S-CARBOXYMETHYLCYSTEINE
Molecular Weight | 179.197 | nRot | 5 |
Heavy Atom Molecular Weight | 170.125 | nRig | 2 |
Exact Molecular Weight | 179.025 | nRing | 0 |
Solubility: LogS | -1.173 | nHRing | 0 |
Solubility: LogP | -3.368 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 21.5591 |
nHD | 3 | BPOL | 12.6549 |
QED | 0.511 |
Synth | 2.805 |
Natural Product Likeliness | 0.306 |
NR-PPAR-gamma | 0.414 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.026 |
HIA | 0.011 |
CACO-2 | -6.387 |
MDCK | 0.00000499 |
BBB | 0.145 |
PPB | 0.142461 |
VDSS | 0.286 |
FU | 0.777071 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.027 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.046 |
CYP2c9-inh | 0.036 |
CYP2c9-sub | 0.507 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.008 |
CL | 6.79 |
T12 | 0.805 |
hERG | 0.023 |
Ames | 0.016 |
ROA | 0.033 |
SkinSen | 0.255 |
Carcinogencity | 0.235 |
EI | 0.189 |
Respiratory | 0.19 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.905009 |