Chemoinformaics analysis of Gliadins
Molecular Weight | 631.687 | nRot | 15 |
Heavy Atom Molecular Weight | 590.359 | nRig | 23 |
Exact Molecular Weight | 631.297 | nRing | 3 |
Solubility: LogS | -2.213 | nHRing | 2 |
Solubility: LogP | -2.961 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 41 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 7 | No. of Arom Atom | 6 |
No. of Oxygen atom | 9 | No. of Arom Bond | 6 |
nHA | 9 | APOL | 90.6865 |
nHD | 7 | BPOL | 50.0575 |
QED | 0.11 |
Synth | 3.936 |
Natural Product Likeliness | 0.012 |
NR-PPAR-gamma | 0.112 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.278 |
HIA | 0.942 |
CACO-2 | -6.661 |
MDCK | 0.000126183 |
BBB | 0.045 |
PPB | 0.109983 |
VDSS | 0.305 |
FU | 0.739918 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.009 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.029 |
CYP2c9-inh | 0.076 |
CYP2c9-sub | 0.346 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.006 |
CL | 1.704 |
T12 | 0.743 |
hERG | 0.011 |
Ames | 0.004 |
ROA | 0.36 |
SkinSen | 0.061 |
Carcinogencity | 0.01 |
EI | 0.005 |
Respiratory | 0.007 |
NR-Aromatase | 0.003 |
Antiviral | Yes |
Prediction | 0.712714 |