Chemoinformaics analysis of Kaempferol 3-O-(6?-O-acetylglucoside)-7-O-glucoside
Molecular Weight | 652.558 | nRot | 8 |
Heavy Atom Molecular Weight | 620.302 | nRig | 31 |
Exact Molecular Weight | 652.164 | nRing | 5 |
Solubility: LogS | -4.129 | nHRing | 3 |
Solubility: LogP | -0.671 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 78 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 2 |
nHetero | 17 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 29 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 17 | No. of Arom Bond | 17 |
nHA | 17 | APOL | 83.4014 |
nHD | 9 | BPOL | 44.2546 |
QED | 0.117 |
Synth | 4.747 |
Natural Product Likeliness | 1.712 |
NR-PPAR-gamma | 0.882 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.992 |
HIA | 0.922 |
CACO-2 | -6.347 |
MDCK | 0.000113567 |
BBB | 0.316 |
PPB | 0.72301 |
VDSS | 0.435 |
FU | 0.286478 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.014 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.139 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.005 |
CL | 1.462 |
T12 | 0.365 |
hERG | 0.014 |
Ames | 0.716 |
ROA | 0.025 |
SkinSen | 0.009 |
Carcinogencity | 0.734 |
EI | 0.007 |
Respiratory | 0.005 |
NR-Aromatase | 0.842 |
Antiviral | Yes |
Prediction | 0.823845 |