Chemoinformaics analysis of kaempferol 7-O-glucoside
Molecular Weight | 448.38 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 21 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -4.148 | nHRing | 2 |
Solubility: LogP | 5.054 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | 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 | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.816 |
Synth | 3.361 |
Natural Product Likeliness | 1.749 |
NR-PPAR-gamma | 0.976 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.533 |
Pgp-sub | 0.006 |
HIA | 0.007 |
CACO-2 | -4.897 |
MDCK | 0.0000212 |
BBB | 0.073 |
PPB | 0.995599 |
VDSS | 1.395 |
FU | 0.0101637 |
CYP1A2-inh | 0.164 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.542 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.444 |
CYP2c9-sub | 0.958 |
CYP2d6-inh | 0.373 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.243 |
CYP3a4-sub | 0.843 |
CL | 6.986 |
T12 | 0.278 |
hERG | 0.042 |
Ames | 0.048 |
ROA | 0.35 |
SkinSen | 0.738 |
Carcinogencity | 0.121 |
EI | 0.18 |
Respiratory | 0.542 |
NR-Aromatase | 0.913 |
Antiviral | Yes |
Prediction | 0.940512 |