Chemoinformaics analysis of Lupinalbin A
Molecular Weight | 284.223 | nRot | 0 |
Heavy Atom Molecular Weight | 276.159 | nRig | 21 |
Exact Molecular Weight | 284.032 | nRing | 4 |
Solubility: LogS | -3.784 | nHRing | 2 |
Solubility: LogP | 2.848 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | 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 | 35.1963 |
nHD | 3 | BPOL | 12.3657 |
QED | 0.458 |
Synth | 2.836 |
Natural Product Likeliness | 1.579 |
NR-PPAR-gamma | 0.413 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.982 |
HIA | 0.023 |
CACO-2 | -4.954 |
MDCK | 0.0000139 |
BBB | 0.01 |
PPB | 0.901177 |
VDSS | 0.895 |
FU | 0.132395 |
CYP1A2-inh | 0.987 |
CYP1A2-sub | 0.511 |
CYP2c19-inh | 0.128 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.591 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.681 |
CYP2d6-sub | 0.388 |
CYP3a4-inh | 0.482 |
CYP3a4-sub | 0.06 |
CL | 7.559 |
T12 | 0.869 |
hERG | 0.006 |
Ames | 0.086 |
ROA | 0.295 |
SkinSen | 0.856 |
Carcinogencity | 0.256 |
EI | 0.961 |
Respiratory | 0.497 |
NR-Aromatase | 0.747 |
Antiviral | Yes |
Prediction | 0.577294 |