Chemoinformaics analysis of Lupinalbin B
Molecular Weight | 352.342 | nRot | 2 |
Heavy Atom Molecular Weight | 336.214 | nRig | 22 |
Exact Molecular Weight | 352.095 | nRing | 4 |
Solubility: LogS | -3.189 | nHRing | 2 |
Solubility: LogP | 4.9 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 17 |
No. of Oxygen atom | 6 | No. of Arom Bond | 20 |
nHA | 6 | APOL | 48.8807 |
nHD | 3 | BPOL | 20.3913 |
QED | 0.464 |
Synth | 3.118 |
Natural Product Likeliness | 2.081 |
NR-PPAR-gamma | 0.91 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.016 |
Pgp-sub | 0.855 |
HIA | 0.043 |
CACO-2 | -4.959 |
MDCK | 0.0000119 |
BBB | 0.006 |
PPB | 0.870229 |
VDSS | 0.806 |
FU | 0.156876 |
CYP1A2-inh | 0.947 |
CYP1A2-sub | 0.283 |
CYP2c19-inh | 0.699 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.751 |
CYP2c9-sub | 0.82 |
CYP2d6-inh | 0.607 |
CYP2d6-sub | 0.237 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.052 |
CL | 7.107 |
T12 | 0.606 |
hERG | 0.004 |
Ames | 0.034 |
ROA | 0.696 |
SkinSen | 0.818 |
Carcinogencity | 0.76 |
EI | 0.892 |
Respiratory | 0.516 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.695915 |