Chemoinformaics analysis of BETAGARIN
Molecular Weight | 328.32 | nRot | 3 |
Heavy Atom Molecular Weight | 312.192 | nRig | 22 |
Exact Molecular Weight | 328.095 | nRing | 4 |
Solubility: LogS | -4.444 | nHRing | 2 |
Solubility: LogP | 2.559 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 45.5407 |
nHD | 0 | BPOL | 25.5993 |
QED | 0.862 |
Synth | 2.961 |
Natural Product Likeliness | 1.409 |
NR-PPAR-gamma | 0.016 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.866 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.653 |
MDCK | 0.0000334 |
BBB | 0.287 |
PPB | 0.928873 |
VDSS | 0.669 |
FU | 0.0506627 |
CYP1A2-inh | 0.801 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.976 |
CYP2c19-sub | 0.855 |
CYP2c9-inh | 0.91 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.857 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.958 |
CYP3a4-sub | 0.713 |
CL | 9.636 |
T12 | 0.185 |
hERG | 0.069 |
Ames | 0.468 |
ROA | 0.394 |
SkinSen | 0.177 |
Carcinogencity | 0.911 |
EI | 0.336 |
Respiratory | 0.865 |
NR-Aromatase | 0.15 |
Antiviral | Yes |
Prediction | 0.854588 |