Chemoinformaics analysis of Dregeoside A11
Molecular Weight | 352.383 | nRot | 5 |
Heavy Atom Molecular Weight | 328.191 | nRig | 13 |
Exact Molecular Weight | 352.152 | nRing | 2 |
Solubility: LogS | -3.068 | nHRing | 1 |
Solubility: LogP | 2.853 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 1 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 7 | No. of Arom Bond | 6 |
nHA | 7 | APOL | 51.677 |
nHD | 2 | BPOL | 31.021 |
QED | 0.778 |
Synth | 3.727 |
Natural Product Likeliness | 1.949 |
NR-PPAR-gamma | 0.553 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.034 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.818 |
MDCK | 0.000042 |
BBB | 0.924 |
PPB | 0.857569 |
VDSS | 0.611 |
FU | 0.157474 |
CYP1A2-inh | 0.075 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.63 |
CYP2c9-inh | 0.02 |
CYP2c9-sub | 0.873 |
CYP2d6-inh | 0.034 |
CYP2d6-sub | 0.287 |
CYP3a4-inh | 0.136 |
CYP3a4-sub | 0.256 |
CL | 6.42 |
T12 | 0.822 |
hERG | 0.002 |
Ames | 0.044 |
ROA | 0.04 |
SkinSen | 0.068 |
Carcinogencity | 0.067 |
EI | 0.022 |
Respiratory | 0.017 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.582658 |