Chemoinformaics analysis of 6,8-dimethoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
Molecular Weight | 384.337 | nRot | 5 |
Heavy Atom Molecular Weight | 364.177 | nRig | 18 |
Exact Molecular Weight | 384.106 | nRing | 3 |
Solubility: LogS | -1.864 | nHRing | 2 |
Solubility: LogP | -0.332 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 17 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 10 | No. of Arom Bond | 11 |
nHA | 10 | APOL | 49.7459 |
nHD | 4 | BPOL | 29.6121 |
QED | 0.473 |
Synth | 3.801 |
Natural Product Likeliness | 1.872 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.234 |
HIA | 0.174 |
CACO-2 | -5.642 |
MDCK | 0.0000439 |
BBB | 0.422 |
PPB | 0.434459 |
VDSS | 0.829 |
FU | 0.304053 |
CYP1A2-inh | 0.06 |
CYP1A2-sub | 0.94 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.599 |
CYP2c9-inh | 0.002 |
CYP2c9-sub | 0.309 |
CYP2d6-inh | 0.014 |
CYP2d6-sub | 0.269 |
CYP3a4-inh | 0.008 |
CYP3a4-sub | 0.047 |
CL | 4.45 |
T12 | 0.707 |
hERG | 0.236 |
Ames | 0.302 |
ROA | 0.06 |
SkinSen | 0.168 |
Carcinogencity | 0.228 |
EI | 0.014 |
Respiratory | 0.017 |
NR-Aromatase | 0.509 |
Antiviral | Yes |
Prediction | 0.613776 |