Chemoinformaics analysis of GABA
Molecular Weight | 103.121 | nRot | 3 |
Heavy Atom Molecular Weight | 94.049 | nRig | 1 |
Exact Molecular Weight | 103.063 | nRing | 0 |
Solubility: LogS | 0.681 | nHRing | 0 |
Solubility: LogP | -2.926 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 4 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 15.3851 |
nHD | 2 | BPOL | 9.32686 |
QED | 0.52 |
Synth | 1.847 |
Natural Product Likeliness | 0.976 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.036 |
CACO-2 | -6.05 |
MDCK | 0.00443089 |
BBB | 0.517 |
PPB | 0.076489 |
VDSS | 0.584 |
FU | 0.867643 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.621 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.041 |
CL | 5.269 |
T12 | 0.725 |
hERG | 0.016 |
Ames | 0.151 |
ROA | 0.157 |
SkinSen | 0.261 |
Carcinogencity | 0.12 |
EI | 0.403 |
Respiratory | 0.341 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.95997 |