Chemoinformaics analysis of Lupinalbin F
Molecular Weight | 420.461 | nRot | 4 |
Heavy Atom Molecular Weight | 396.269 | nRig | 23 |
Exact Molecular Weight | 420.157 | nRing | 4 |
Solubility: LogS | -2.597 | nHRing | 2 |
Solubility: LogP | 6.527 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | 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 | 62.565 |
nHD | 3 | BPOL | 28.417 |
QED | 0.359 |
Synth | 3.403 |
Natural Product Likeliness | 1.877 |
NR-PPAR-gamma | 0.895 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.499 |
Pgp-sub | 0.906 |
HIA | 0.138 |
CACO-2 | -4.939 |
MDCK | 0.0000116 |
BBB | 0.005 |
PPB | 0.78802 |
VDSS | 0.743 |
FU | 0.204401 |
CYP1A2-inh | 0.744 |
CYP1A2-sub | 0.197 |
CYP2c19-inh | 0.823 |
CYP2c19-sub | 0.054 |
CYP2c9-inh | 0.811 |
CYP2c9-sub | 0.693 |
CYP2d6-inh | 0.146 |
CYP2d6-sub | 0.187 |
CYP3a4-inh | 0.108 |
CYP3a4-sub | 0.039 |
CL | 7.932 |
T12 | 0.225 |
hERG | 0.003 |
Ames | 0.046 |
ROA | 0.897 |
SkinSen | 0.81 |
Carcinogencity | 0.799 |
EI | 0.662 |
Respiratory | 0.66 |
NR-Aromatase | 0.796 |
Antiviral | Yes |
Prediction | 0.553886 |