Chemoinformaics analysis of Gambiriin B3
Molecular Weight | 562.527 | nRot | 4 |
Heavy Atom Molecular Weight | 536.319 | nRig | 33 |
Exact Molecular Weight | 562.148 | nRing | 6 |
Solubility: LogS | -4.151 | nHRing | 2 |
Solubility: LogP | 3.34 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 11 | No. of Arom Bond | 24 |
nHA | 11 | APOL | 76.2586 |
nHD | 9 | BPOL | 29.5554 |
QED | 0.165 |
Synth | 4.477 |
Natural Product Likeliness | 1.786 |
NR-PPAR-gamma | 0.626 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.07 |
Pgp-sub | 0.004 |
HIA | 0.938 |
CACO-2 | -6.816 |
MDCK | 0.00000454 |
BBB | 0.004 |
PPB | 0.913501 |
VDSS | 0.388 |
FU | 0.067653 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.268 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.652 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.232 |
CYP3a4-inh | 0.078 |
CYP3a4-sub | 0.171 |
CL | 13.655 |
T12 | 0.867 |
hERG | 0.018 |
Ames | 0.409 |
ROA | 0.502 |
SkinSen | 0.965 |
Carcinogencity | 0.053 |
EI | 0.917 |
Respiratory | 0.023 |
NR-Aromatase | 0.493 |
Antiviral | Yes |
Prediction | 0.783865 |