Chemoinformaics analysis of Beta-Alanine
Molecular Weight | 89.094 | nRot | 2 |
Heavy Atom Molecular Weight | 82.038 | nRig | 1 |
Exact Molecular Weight | 89.0477 | nRing | 0 |
Solubility: LogS | 0.484 | nHRing | 0 |
Solubility: LogP | -2.949 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | 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 | 12.3816 |
nHD | 2 | BPOL | 7.32045 |
QED | 0.475 |
Synth | 2.233 |
Natural Product Likeliness | 0.663 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.004 |
HIA | 0.034 |
CACO-2 | -6.124 |
MDCK | 0.00524323 |
BBB | 0.262 |
PPB | 0.0868244 |
VDSS | 0.582 |
FU | 0.860227 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.072 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.716 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.283 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.03 |
CL | 4.611 |
T12 | 0.703 |
hERG | 0.014 |
Ames | 0.239 |
ROA | 0.082 |
SkinSen | 0.246 |
Carcinogencity | 0.148 |
EI | 0.302 |
Respiratory | 0.172 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.956233 |