Chemoinformaics analysis of PURPUREAGITOSID
Molecular Weight | 1231.34 | nRot | 18 |
Heavy Atom Molecular Weight | 1136.59 | nRig | 54 |
Exact Molecular Weight | 1230.59 | nRing | 10 |
Solubility: LogS | -0.038 | nHRing | 6 |
Solubility: LogP | -3.266 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 179 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 85 | No. of Aromatic Carbocycles | 0 |
nHetero | 29 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 6 |
No. of Carbon atom | 56 | No. of Saturated Rings | 10 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 29 | No. of Arom Bond | 0 |
nHA | 29 | APOL | 179.457 |
nHD | 18 | BPOL | 113.397 |
QED | 0.057 |
Synth | 7.348 |
Natural Product Likeliness | 1.807 |
NR-PPAR-gamma | 0.183 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.2 |
Pgp-sub | 0.157 |
HIA | 1 |
CACO-2 | -6.381 |
MDCK | 0.00203566 |
BBB | 0.202 |
PPB | 0.223071 |
VDSS | -0.673 |
FU | 0.154343 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.006 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.036 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.025 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.001 |
CL | -0.128 |
T12 | 0.045 |
hERG | 0.029 |
Ames | 0.039 |
ROA | 0.846 |
SkinSen | 0.001 |
Carcinogencity | 0.011 |
EI | 0.001 |
Respiratory | 0.002 |
NR-Aromatase | 0.679 |
Antiviral | Yes |
Prediction | 0.85439 |