Chemoinformaics analysis of 2”-O-xylosylvitexin
Molecular Weight | 690.739 | nRot | 14 |
Heavy Atom Molecular Weight | 644.371 | nRig | 30 |
Exact Molecular Weight | 690.289 | nRing | 5 |
Solubility: LogS | -4.46 | nHRing | 3 |
Solubility: LogP | 2.364 | No. of Aliphatic Rings | 2 |
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 | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 35 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 14 | No. of Arom Bond | 17 |
nHA | 14 | APOL | 100.35 |
nHD | 0 | BPOL | 69.5835 |
QED | 0.244 |
Synth | 4.964 |
Natural Product Likeliness | 1.182 |
NR-PPAR-gamma | 0.009 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.739 |
HIA | 0.017 |
CACO-2 | -4.85 |
MDCK | 0.0000575 |
BBB | 0.184 |
PPB | 0.670846 |
VDSS | 0.483 |
FU | 0.1222 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.988 |
CYP2c19-inh | 0.005 |
CYP2c19-sub | 0.852 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.012 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.704 |
CYP3a4-inh | 0.175 |
CYP3a4-sub | 0.902 |
CL | 2.92 |
T12 | 0.022 |
hERG | 0.647 |
Ames | 0.263 |
ROA | 0.715 |
SkinSen | 0.047 |
Carcinogencity | 0.02 |
EI | 0.008 |
Respiratory | 0.029 |
NR-Aromatase | 0.9 |
Antiviral | Yes |
Prediction | 0.950746 |