Chemoinformaics analysis of Aloe C-glucosylchromone
Molecular Weight | 540.565 | nRot | 8 |
Heavy Atom Molecular Weight | 508.309 | nRig | 26 |
Exact Molecular Weight | 540.2 | nRing | 4 |
Solubility: LogS | -3.789 | nHRing | 2 |
Solubility: LogP | 2.542 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 71 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 10 | No. of Arom Bond | 17 |
nHA | 10 | APOL | 77.7874 |
nHD | 4 | BPOL | 40.7826 |
QED | 0.245 |
Synth | 4.317 |
Natural Product Likeliness | 1.858 |
NR-PPAR-gamma | 0.942 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.008 |
Pgp-sub | 0.915 |
HIA | 0.869 |
CACO-2 | -5.625 |
MDCK | 0.0000494 |
BBB | 0.7 |
PPB | 0.822538 |
VDSS | 0.989 |
FU | 0.0775246 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.051 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.204 |
CYP2c9-sub | 0.564 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.302 |
CYP3a4-inh | 0.14 |
CYP3a4-sub | 0.355 |
CL | 5.943 |
T12 | 0.342 |
hERG | 0.079 |
Ames | 0.484 |
ROA | 0.204 |
SkinSen | 0.134 |
Carcinogencity | 0.081 |
EI | 0.005 |
Respiratory | 0.035 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.913891 |