Chemoinformaics analysis of gamma-Glutamyl-beta-cyanoalanine
Molecular Weight | 243.219 | nRot | 7 |
Heavy Atom Molecular Weight | 230.115 | nRig | 4 |
Exact Molecular Weight | 243.086 | nRing | 0 |
Solubility: LogS | -1.266 | nHRing | 0 |
Solubility: LogP | -3.528 | No. of Aliphatic Rings | 0 |
Acid Count | 2 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 31.0083 |
nHD | 4 | BPOL | 16.2157 |
QED | 0.431 |
Synth | 3.116 |
Natural Product Likeliness | 0.272 |
NR-PPAR-gamma | 0.019 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.059 |
HIA | 0.824 |
CACO-2 | -6.331 |
MDCK | 0.00391069 |
BBB | 0.399 |
PPB | 0.127954 |
VDSS | 0.384 |
FU | 0.810669 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.019 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.027 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0.325 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.078 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.003 |
CL | 2.579 |
T12 | 0.821 |
hERG | 0.01 |
Ames | 0.023 |
ROA | 0.005 |
SkinSen | 0.269 |
Carcinogencity | 0.125 |
EI | 0.064 |
Respiratory | 0.542 |
NR-Aromatase | 0.01 |
Antiviral | No |
Prediction | 0.91758 |