Chemoinformaics analysis of Kaempferol 3-O-(2,6-diOE-p-coumaryl)- ?-Dgalactopyranoside
Molecular Weight | 740.67 | nRot | 10 |
Heavy Atom Molecular Weight | 708.414 | nRig | 40 |
Exact Molecular Weight | 740.174 | nRing | 6 |
Solubility: LogS | -3.957 | nHRing | 2 |
Solubility: LogP | 4.319 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 5 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 86 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 4 |
nHetero | 15 | 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 | 39 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 28 |
No. of Oxygen atom | 15 | No. of Arom Bond | 29 |
nHA | 15 | APOL | 98.4974 |
nHD | 7 | BPOL | 43.3866 |
QED | 0.08 |
Synth | 4.507 |
Natural Product Likeliness | 1.458 |
NR-PPAR-gamma | 0.991 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0.156 |
HIA | 0.504 |
CACO-2 | -6.197 |
MDCK | 0.000011 |
BBB | 0.008 |
PPB | 1.01375 |
VDSS | 0.574 |
FU | 0.0094654 |
CYP1A2-inh | 0.266 |
CYP1A2-sub | 0.016 |
CYP2c19-inh | 0.646 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.676 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.891 |
CYP2d6-sub | 0.5 |
CYP3a4-inh | 0.652 |
CYP3a4-sub | 0.093 |
CL | 4.823 |
T12 | 0.803 |
hERG | 0.15 |
Ames | 0.647 |
ROA | 0.058 |
SkinSen | 0.94 |
Carcinogencity | 0.19 |
EI | 0.044 |
Respiratory | 0.007 |
NR-Aromatase | 0.938 |
Antiviral | Yes |
Prediction | 0.923697 |