Chemoinformaics analysis of L-tyrosine betaine
Molecular Weight | 223.272 | nRot | 4 |
Heavy Atom Molecular Weight | 206.136 | nRig | 7 |
Exact Molecular Weight | 223.121 | nRing | 1 |
Solubility: LogS | 0.207 | nHRing | 0 |
Solubility: LogP | -2.404 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 17 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 3 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 34.8815 |
nHD | 1 | BPOL | 21.0705 |
QED | 0.717 |
Synth | 3.378 |
Natural Product Likeliness | 0.753 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.912 |
CACO-2 | -5.711 |
MDCK | 0.0000405 |
BBB | 0.245 |
PPB | 0.151753 |
VDSS | 0.807 |
FU | 0.845622 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.359 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.765 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.666 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.055 |
CL | 2.955 |
T12 | 0.929 |
hERG | 0.004 |
Ames | 0.002 |
ROA | 0.065 |
SkinSen | 0.021 |
Carcinogencity | 0.02 |
EI | 0.13 |
Respiratory | 0.02 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.592261 |