Chemoinformaics analysis of Isobetanin
Molecular Weight | 550.473 | nRot | 7 |
Heavy Atom Molecular Weight | 524.265 | nRig | 27 |
Exact Molecular Weight | 550.143 | nRing | 4 |
Solubility: LogS | -0.504 | nHRing | 3 |
Solubility: LogP | -1.969 | No. of Aliphatic Rings | 3 |
Acid Count | 3 | No. of Aromatic Rings | 1 |
Base Count | 1 | 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 | 35.3074 |
QED | 0.164 |
Synth | 5.497 |
Natural Product Likeliness | 1.877 |
NR-PPAR-gamma | 0.091 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.986 |
HIA | 0.924 |
CACO-2 | -6.841 |
MDCK | 0.0000916 |
BBB | 0.157 |
PPB | 0.431797 |
VDSS | 0.384 |
FU | 0.564386 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.007 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.037 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.048 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.069 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.001 |
CL | 1.659 |
T12 | 0.915 |
hERG | 0.005 |
Ames | 0.062 |
ROA | 0.027 |
SkinSen | 0.883 |
Carcinogencity | 0.741 |
EI | 0.012 |
Respiratory | 0.946 |
NR-Aromatase | 0.016 |
Antiviral | Yes |
Prediction | 0.796264 |