Chemoinformaics analysis of Lupinalbin E
Molecular Weight | 368.341 | nRot | 1 |
Heavy Atom Molecular Weight | 352.213 | nRig | 25 |
Exact Molecular Weight | 368.09 | nRing | 5 |
Solubility: LogS | -3.83 | nHRing | 3 |
Solubility: LogP | 3.635 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 43 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | 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 | 7 | No. of Arom Bond | 20 |
nHA | 7 | APOL | 49.6827 |
nHD | 3 | BPOL | 22.1273 |
QED | 0.473 |
Synth | 3.774 |
Natural Product Likeliness | 2.404 |
NR-PPAR-gamma | 0.68 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.008 |
HIA | 0.041 |
CACO-2 | -4.966 |
MDCK | 0.0000241 |
BBB | 0.019 |
PPB | 0.857306 |
VDSS | 0.961 |
FU | 0.138191 |
CYP1A2-inh | 0.906 |
CYP1A2-sub | 0.652 |
CYP2c19-inh | 0.199 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.772 |
CYP2c9-sub | 0.658 |
CYP2d6-inh | 0.191 |
CYP2d6-sub | 0.26 |
CYP3a4-inh | 0.231 |
CYP3a4-sub | 0.096 |
CL | 6.358 |
T12 | 0.663 |
hERG | 0.003 |
Ames | 0.126 |
ROA | 0.886 |
SkinSen | 0.807 |
Carcinogencity | 0.869 |
EI | 0.336 |
Respiratory | 0.516 |
NR-Aromatase | 0.766 |
Antiviral | Yes |
Prediction | 0.704655 |