Chemoinformaics analysis of Gamma-L-Glutamyl-L-Beta-Phenyl-Beta-Alanine
Molecular Weight | 294.307 | nRot | 8 |
Heavy Atom Molecular Weight | 276.163 | nRig | 9 |
Exact Molecular Weight | 294.122 | nRing | 1 |
Solubility: LogS | -1.741 | nHRing | 0 |
Solubility: LogP | -2.59 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 41.5923 |
nHD | 4 | BPOL | 20.6617 |
QED | 0.552 |
Synth | 2.653 |
Natural Product Likeliness | 0.147 |
NR-PPAR-gamma | 0.066 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.01 |
HIA | 0.331 |
CACO-2 | -6.187 |
MDCK | 0.0015112 |
BBB | 0.176 |
PPB | 0.183288 |
VDSS | 0.259 |
FU | 0.692056 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.018 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.044 |
CYP2c9-inh | 0.068 |
CYP2c9-sub | 0.817 |
CYP2d6-inh | 0.075 |
CYP2d6-sub | 0.15 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.024 |
CL | 4.837 |
T12 | 0.659 |
hERG | 0.024 |
Ames | 0.013 |
ROA | 0.028 |
SkinSen | 0.174 |
Carcinogencity | 0.054 |
EI | 0.027 |
Respiratory | 0.035 |
NR-Aromatase | 0.005 |
Antiviral | Yes |
Prediction | 0.843467 |