Chemoinformaics analysis of L-ALPHA-AMINO-BETA-HYDROXYBUTYRIC-ACID
Molecular Weight | 119.12 | nRot | 2 |
Heavy Atom Molecular Weight | 110.048 | nRig | 1 |
Exact Molecular Weight | 119.058 | nRing | 0 |
Solubility: LogS | 0.049 | nHRing | 0 |
Solubility: LogP | -2.015 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 16.1871 |
nHD | 3 | BPOL | 9.32686 |
QED | 0.375 |
Synth | 3.492 |
Natural Product Likeliness | 0.742 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.268 |
HIA | 0.012 |
CACO-2 | -5.161 |
MDCK | 0.010088 |
BBB | 0.414 |
PPB | 0.107634 |
VDSS | 0.655 |
FU | 0.916571 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.068 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.224 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.071 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.29 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.079 |
CL | 3.605 |
T12 | 0.924 |
hERG | 0.039 |
Ames | 0.014 |
ROA | 0.022 |
SkinSen | 0.458 |
Carcinogencity | 0.052 |
EI | 0.063 |
Respiratory | 0.297 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.929133 |