Chemoinformaics analysis of BETANINE
Molecular Weight | 550.473 | nRot | 8 |
Heavy Atom Molecular Weight | 524.265 | nRig | 25 |
Exact Molecular Weight | 550.143 | nRing | 4 |
Solubility: LogS | -2.703 | nHRing | 3 |
Solubility: LogP | -1.112 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 13 | No. of Arom Bond | 6 |
nHA | 12 | APOL | 70.0426 |
nHD | 8 | BPOL | 35.0094 |
QED | 0.163 |
Synth | 4.79 |
Natural Product Likeliness | 1.296 |
NR-PPAR-gamma | 0.035 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.901 |
HIA | 0.917 |
CACO-2 | -6.552 |
MDCK | 0.000212676 |
BBB | 0.388 |
PPB | 0.638004 |
VDSS | 0.506 |
FU | 0.335321 |
CYP1A2-inh | 0.014 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.007 |
CYP2c19-sub | 0.035 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.06 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0 |
CL | 1.324 |
T12 | 0.84 |
hERG | 0.02 |
Ames | 0.004 |
ROA | 0.008 |
SkinSen | 0.023 |
Carcinogencity | 0.007 |
EI | 0.005 |
Respiratory | 0.341 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.790352 |