Chemoinformaics analysis of PATULETIN-3-O-BETA-D-GLUCOPYRANOSYL-(1,6)-(BETA-D-APIOFURANOSYL-(1,2))-BETA-D-GLUCOPYRANOSIDE
Molecular Weight | 788.661 | nRot | 11 |
Heavy Atom Molecular Weight | 748.341 | nRig | 35 |
Exact Molecular Weight | 788.201 | nRing | 6 |
Solubility: LogS | -1.846 | nHRing | 4 |
Solubility: LogP | -2.028 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 2 |
nHetero | 22 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 33 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 22 | No. of Arom Bond | 17 |
nHA | 22 | APOL | 99.4257 |
nHD | 13 | BPOL | 54.8843 |
QED | 0.082 |
Synth | 5.521 |
Natural Product Likeliness | 2.219 |
NR-PPAR-gamma | 0.939 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.994 |
HIA | 0.995 |
CACO-2 | -6.497 |
MDCK | 0.000058 |
BBB | 0.206 |
PPB | 0.758771 |
VDSS | 0.577 |
FU | 0.284833 |
CYP1A2-inh | 0.002 |
CYP1A2-sub | 0.033 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.061 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.115 |
CYP3a4-inh | 0.007 |
CYP3a4-sub | 0.001 |
CL | 1.077 |
T12 | 0.581 |
hERG | 0.171 |
Ames | 0.506 |
ROA | 0.023 |
SkinSen | 0.024 |
Carcinogencity | 0.042 |
EI | 0.004 |
Respiratory | 0.004 |
NR-Aromatase | 0.902 |
Antiviral | Yes |
Prediction | 0.725024 |