Chemoinformaics analysis of GAMMA-GLUTAMYL-S-METHYLCYSTEINE-SULFOXIDE
Molecular Weight | 280.302 | nRot | 8 |
Heavy Atom Molecular Weight | 264.174 | nRig | 3 |
Exact Molecular Weight | 280.073 | nRing | 0 |
Solubility: LogS | -1.256 | nHRing | 0 |
Solubility: LogP | -3.752 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 35.6107 |
nHD | 4 | BPOL | 23.2133 |
QED | 0.38 |
Synth | 4.003 |
Natural Product Likeliness | 0.495 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.987 |
HIA | 0.025 |
CACO-2 | -6.418 |
MDCK | 0.00173506 |
BBB | 0.239 |
PPB | 0.110798 |
VDSS | 0.339 |
FU | 0.823315 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.024 |
CYP2c19-inh | 0.022 |
CYP2c19-sub | 0.039 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.63 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.114 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.003 |
CL | 2.239 |
T12 | 0.729 |
hERG | 0.009 |
Ames | 0.039 |
ROA | 0.003 |
SkinSen | 0.15 |
Carcinogencity | 0.191 |
EI | 0.039 |
Respiratory | 0.03 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.726836 |