Chemoinformaics analysis of Z-harpagoside
Molecular Weight | 494.493 | nRot | 6 |
Heavy Atom Molecular Weight | 464.253 | nRig | 24 |
Exact Molecular Weight | 494.179 | nRing | 4 |
Solubility: LogS | -2.896 | nHRing | 2 |
Solubility: LogP | 0.818 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 1 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 24 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 68.9058 |
nHD | 6 | BPOL | 37.9082 |
QED | 0.207 |
Synth | 4.864 |
Natural Product Likeliness | 2.49 |
NR-PPAR-gamma | 0.003 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.575 |
HIA | 0.612 |
CACO-2 | -6.055 |
MDCK | 0.0000825 |
BBB | 0.116 |
PPB | 0.626932 |
VDSS | 0.567 |
FU | 0.334307 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.13 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.2 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.006 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.043 |
CYP3a4-inh | 0.146 |
CYP3a4-sub | 0.1 |
CL | 1.714 |
T12 | 0.688 |
hERG | 0.021 |
Ames | 0.057 |
ROA | 0.064 |
SkinSen | 0.26 |
Carcinogencity | 0.872 |
EI | 0.024 |
Respiratory | 0.98 |
NR-Aromatase | 0.068 |
Antiviral | Yes |
Prediction | 0.854236 |