Chemoinformaics analysis of Aloeresin A
Molecular Weight | 540.521 | nRot | 7 |
Heavy Atom Molecular Weight | 512.297 | nRig | 8 |
Exact Molecular Weight | 540.163 | nRing | 4 |
Solubility: LogS | -1.539 | nHRing | 2 |
Solubility: LogP | 0.716 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 28 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 74.2522 |
nHD | 5 | BPOL | 35.9018 |
QED | 0.528 |
Synth | 2.452 |
Natural Product Likeliness | -0.65 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.022 |
Pgp-sub | 0 |
HIA | 0.044 |
CACO-2 | -4.666 |
MDCK | 0.0000533 |
BBB | 0.999 |
PPB | 0.822596 |
VDSS | 1.071 |
FU | 0.104015 |
CYP1A2-inh | 0.831 |
CYP1A2-sub | 0.9 |
CYP2c19-inh | 0.097 |
CYP2c19-sub | 0.545 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.869 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.625 |
CYP3a4-inh | 0.014 |
CYP3a4-sub | 0.307 |
CL | 8.638 |
T12 | 0.832 |
hERG | 0.01 |
Ames | 0.877 |
ROA | 0.838 |
SkinSen | 0.886 |
Carcinogencity | 0.84 |
EI | 0.115 |
Respiratory | 0.846 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.890894 |