Chemoinformaics analysis of KAEMPFERIDE-TRIGLYCOSIDE
Molecular Weight | 770.69 | nRot | 10 |
Heavy Atom Molecular Weight | 728.354 | nRig | 36 |
Exact Molecular Weight | 770.227 | nRing | 6 |
Solubility: LogS | -3.129 | nHRing | 4 |
Solubility: LogP | -1.37 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 96 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 54 | No. of Aromatic Carbocycles | 2 |
nHetero | 20 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 34 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 20 | No. of Arom Bond | 17 |
nHA | 20 | APOL | 100.825 |
nHD | 11 | BPOL | 56.8907 |
QED | 0.096 |
Synth | 5.29 |
Natural Product Likeliness | 1.821 |
NR-PPAR-gamma | 0.923 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.991 |
HIA | 0.984 |
CACO-2 | -6.347 |
MDCK | 0.000159503 |
BBB | 0.347 |
PPB | 0.69474 |
VDSS | 0.535 |
FU | 0.258211 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.022 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.226 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.151 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.002 |
CL | 0.97 |
T12 | 0.212 |
hERG | 0.019 |
Ames | 0.547 |
ROA | 0.029 |
SkinSen | 0.005 |
Carcinogencity | 0.094 |
EI | 0.004 |
Respiratory | 0.005 |
NR-Aromatase | 0.947 |
Antiviral | Yes |
Prediction | 0.772142 |