Chemoinformaics analysis of Luteone 7-O-glucoside
Molecular Weight | 516.499 | nRot | 6 |
Heavy Atom Molecular Weight | 488.275 | nRig | 25 |
Exact Molecular Weight | 516.163 | nRing | 4 |
Solubility: LogS | -3.691 | nHRing | 2 |
Solubility: LogP | 2.977 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 65 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 11 | No. of Arom Bond | 17 |
nHA | 11 | APOL | 70.9122 |
nHD | 7 | BPOL | 34.1658 |
QED | 0.234 |
Synth | 4.279 |
Natural Product Likeliness | 2.273 |
NR-PPAR-gamma | 0.891 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0.997 |
HIA | 0.674 |
CACO-2 | -6.073 |
MDCK | 0.00000546 |
BBB | 0.011 |
PPB | 0.862833 |
VDSS | 0.723 |
FU | 0.114232 |
CYP1A2-inh | 0.157 |
CYP1A2-sub | 0.058 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.362 |
CYP2d6-inh | 0.521 |
CYP2d6-sub | 0.171 |
CYP3a4-inh | 0.098 |
CYP3a4-sub | 0.025 |
CL | 4.805 |
T12 | 0.776 |
hERG | 0.082 |
Ames | 0.626 |
ROA | 0.024 |
SkinSen | 0.714 |
Carcinogencity | 0.059 |
EI | 0.057 |
Respiratory | 0.036 |
NR-Aromatase | 0.855 |
Antiviral | Yes |
Prediction | 0.944089 |