Chemoinformaics analysis of butein 4’ O-?-L-arabinopyranosyl-O-?-D-galactoside
Molecular Weight | 566.512 | nRot | 8 |
Heavy Atom Molecular Weight | 536.272 | nRig | 26 |
Exact Molecular Weight | 566.164 | nRing | 4 |
Solubility: LogS | -2.226 | nHRing | 2 |
Solubility: LogP | -0.513 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 14 | No. of Arom Bond | 12 |
nHA | 14 | APOL | 74.6518 |
nHD | 9 | BPOL | 37.9082 |
QED | 0.099 |
Synth | 4.55 |
Natural Product Likeliness | 1.699 |
NR-PPAR-gamma | 0.779 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.936 |
HIA | 0.965 |
CACO-2 | -6.408 |
MDCK | 0.0000329 |
BBB | 0.591 |
PPB | 0.933155 |
VDSS | 0.499 |
FU | 0.0723187 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.015 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.167 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.196 |
CYP3a4-inh | 0.037 |
CYP3a4-sub | 0.011 |
CL | 1.596 |
T12 | 0.516 |
hERG | 0.023 |
Ames | 0.74 |
ROA | 0.092 |
SkinSen | 0.295 |
Carcinogencity | 0.665 |
EI | 0.015 |
Respiratory | 0.034 |
NR-Aromatase | 0.883 |
Antiviral | Yes |
Prediction | 0.863298 |