Chemoinformaics analysis of PROLINE-BETAINE
Molecular Weight | 143.186 | nRot | 1 |
Heavy Atom Molecular Weight | 130.082 | nRig | 6 |
Exact Molecular Weight | 143.095 | nRing | 1 |
Solubility: LogS | -0.123 | nHRing | 1 |
Solubility: LogP | -2.711 | No. of Aliphatic Rings | 1 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 7 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 23.0623 |
nHD | 0 | BPOL | 17.0577 |
QED | 0.441 |
Synth | 4.52 |
Natural Product Likeliness | 1.355 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.143 |
HIA | 0.965 |
CACO-2 | -5.596 |
MDCK | 0.000158179 |
BBB | 0.287 |
PPB | 0.113729 |
VDSS | 0.75 |
FU | 0.923602 |
CYP1A2-inh | 0.008 |
CYP1A2-sub | 0.578 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.007 |
CYP2c9-sub | 0.451 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.41 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.019 |
CL | 2.491 |
T12 | 0.916 |
hERG | 0.005 |
Ames | 0.004 |
ROA | 0.033 |
SkinSen | 0.086 |
Carcinogencity | 0.017 |
EI | 0.387 |
Respiratory | 0.307 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.945685 |