Chemoinformaics analysis of GLIADIN
Molecular Weight | 1318.42 | nRot | 43 |
Heavy Atom Molecular Weight | 1230.72 | nRig | 28 |
Exact Molecular Weight | 1317.64 | nRing | 2 |
Solubility: LogS | -1.942 | nHRing | 1 |
Solubility: LogP | -5.304 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 180 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 93 | No. of Aromatic Carbocycles | 1 |
nHetero | 38 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 87 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 55 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 19 | No. of Arom Atom | 6 |
No. of Oxygen atom | 19 | No. of Arom Bond | 6 |
nHA | 20 | APOL | 185.999 |
nHD | 20 | BPOL | 105.727 |
QED | 0.016 |
Synth | 6.06 |
Natural Product Likeliness | 0.108 |
NR-PPAR-gamma | 0.011 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.999 |
HIA | 0.23 |
CACO-2 | -6.12 |
MDCK | 0.000357813 |
BBB | 0.06 |
PPB | 0.175258 |
VDSS | 0.487 |
FU | 0.55005 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.004 |
CYP2c9-inh | 0.046 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.006 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 0.404 |
T12 | 0.515 |
hERG | 0.006 |
Ames | 0.01 |
ROA | 0.035 |
SkinSen | 0.199 |
Carcinogencity | 0.032 |
EI | 0.001 |
Respiratory | 0.053 |
NR-Aromatase | 0 |
Antiviral | Yes |
Prediction | 0.782194 |