Chemoinformaics analysis of Aloesin
Molecular Weight | 394.376 | nRot | 4 |
Heavy Atom Molecular Weight | 372.2 | nRig | 19 |
Exact Molecular Weight | 394.126 | nRing | 3 |
Solubility: LogS | -1.987 | nHRing | 2 |
Solubility: LogP | -0.598 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 9 | No. of Arom Bond | 11 |
nHA | 9 | APOL | 53.6174 |
nHD | 5 | BPOL | 27.2786 |
QED | 0.459 |
Synth | 4.124 |
Natural Product Likeliness | 2.1 |
NR-PPAR-gamma | 0.498 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.995 |
HIA | 0.839 |
CACO-2 | -5.569 |
MDCK | 0.0000956 |
BBB | 0.32 |
PPB | 0.740739 |
VDSS | 0.991 |
FU | 0.365625 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.009 |
CYP2c19-sub | 0.488 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.185 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.076 |
CL | 1.754 |
T12 | 0.514 |
hERG | 0.012 |
Ames | 0.714 |
ROA | 0.435 |
SkinSen | 0.073 |
Carcinogencity | 0.021 |
EI | 0.007 |
Respiratory | 0.028 |
NR-Aromatase | 0.877 |
Antiviral | Yes |
Prediction | 0.725979 |