Chemoinformaics analysis of Beta-Amino-Isobutyric-Acid
Molecular Weight | 157.277 | nRot | 2 |
Heavy Atom Molecular Weight | 150.221 | nRig | 1 |
Exact Molecular Weight | 157.002 | nRing | 0 |
Solubility: LogS | -1.007 | nHRing | 0 |
Solubility: LogP | -2.879 | 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 | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | 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 | 25.1116 |
nHD | 2 | BPOL | 15.0404 |
QED | 0.488 |
Synth | 5.074 |
Natural Product Likeliness | 0.412 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.032 |
HIA | 0.076 |
CACO-2 | -6.317 |
MDCK | 0.0233066 |
BBB | 0.026 |
PPB | 0.351136 |
VDSS | 0.572 |
FU | 0.493222 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.094 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.161 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.165 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.224 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.054 |
CL | 1.821 |
T12 | 0.733 |
hERG | 0.003 |
Ames | 0.904 |
ROA | 0.161 |
SkinSen | 0.213 |
Carcinogencity | 0.973 |
EI | 0.62 |
Respiratory | 0.894 |
NR-Aromatase | 0.001 |
Antiviral | No |
Prediction | 0.947917 |