Chemoinformaics analysis of Kaempferide 3,7-diglucoside
Molecular Weight | 624.548 | nRot | 8 |
Heavy Atom Molecular Weight | 592.292 | nRig | 30 |
Exact Molecular Weight | 624.169 | nRing | 5 |
Solubility: LogS | -3.944 | nHRing | 3 |
Solubility: LogP | -0.553 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 44 | No. of Aromatic Carbocycles | 2 |
nHetero | 16 | 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 | 28 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 16 | No. of Arom Bond | 17 |
nHA | 16 | APOL | 80.9294 |
nHD | 9 | BPOL | 43.3866 |
QED | 0.126 |
Synth | 4.617 |
Natural Product Likeliness | 1.43 |
NR-PPAR-gamma | 0.498 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.974 |
HIA | 0.752 |
CACO-2 | -6.345 |
MDCK | 0.0000605 |
BBB | 0.294 |
PPB | 0.685153 |
VDSS | 0.59 |
FU | 0.197192 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.038 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.092 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.273 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.173 |
CYP3a4-inh | 0.012 |
CYP3a4-sub | 0.007 |
CL | 0.974 |
T12 | 0.341 |
hERG | 0.154 |
Ames | 0.718 |
ROA | 0.014 |
SkinSen | 0.024 |
Carcinogencity | 0.263 |
EI | 0.01 |
Respiratory | 0.007 |
NR-Aromatase | 0.813 |
Antiviral | Yes |
Prediction | 0.807291 |