Chemoinformaics analysis of DILLANOSIDE
Molecular Weight | 470.43 | nRot | 4 |
Heavy Atom Molecular Weight | 448.254 | nRig | 28 |
Exact Molecular Weight | 470.121 | nRing | 5 |
Solubility: LogS | -4.226 | nHRing | 2 |
Solubility: LogP | 1.939 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 21 |
nHA | 10 | APOL | 62.7694 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.215 |
Synth | 3.897 |
Natural Product Likeliness | 1.673 |
NR-PPAR-gamma | 0.954 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.824 |
HIA | 0.805 |
CACO-2 | -5.668 |
MDCK | 0.0000168 |
BBB | 0.1 |
PPB | 0.806932 |
VDSS | 0.974 |
FU | 0.149456 |
CYP1A2-inh | 0.167 |
CYP1A2-sub | 0.227 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.099 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.253 |
CYP2d6-sub | 0.599 |
CYP3a4-inh | 0.084 |
CYP3a4-sub | 0.039 |
CL | 1.788 |
T12 | 0.177 |
hERG | 0.042 |
Ames | 0.72 |
ROA | 0.022 |
SkinSen | 0.212 |
Carcinogencity | 0.937 |
EI | 0.024 |
Respiratory | 0.059 |
NR-Aromatase | 0.875 |
Antiviral | Yes |
Prediction | 0.736851 |