Chemoinformaics analysis of Desrhamnosyl isoacteoside
Molecular Weight | 478.45 | nRot | 8 |
Heavy Atom Molecular Weight | 452.242 | nRig | 20 |
Exact Molecular Weight | 478.148 | nRing | 3 |
Solubility: LogS | -2.306 | nHRing | 1 |
Solubility: LogP | 0.71 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 23 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 11 | No. of Arom Bond | 12 |
nHA | 11 | APOL | 64.5686 |
nHD | 7 | BPOL | 32.1594 |
QED | 0.155 |
Synth | 3.899 |
Natural Product Likeliness | 1.516 |
NR-PPAR-gamma | 0.959 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.471 |
HIA | 0.943 |
CACO-2 | -6.221 |
MDCK | 0.00000562 |
BBB | 0.198 |
PPB | 0.965879 |
VDSS | 0.466 |
FU | 0.0583504 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.037 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.053 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.076 |
CYP2d6-sub | 0.238 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.044 |
CL | 6.517 |
T12 | 0.863 |
hERG | 0.017 |
Ames | 0.638 |
ROA | 0.177 |
SkinSen | 0.951 |
Carcinogencity | 0.196 |
EI | 0.036 |
Respiratory | 0.021 |
NR-Aromatase | 0.86 |
Antiviral | Yes |
Prediction | 0.768443 |