Chemoinformaics analysis of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Molecular Weight | 564.496 | nRot | 4 |
Heavy Atom Molecular Weight | 536.272 | nRig | 5 |
Exact Molecular Weight | 564.148 | nRing | 5 |
Solubility: LogS | -1.955 | nHRing | 3 |
Solubility: LogP | 2.241 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 26 | 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 | 73.3182 |
nHD | 10 | BPOL | 34.1658 |
QED | 0.52 |
Synth | 2.076 |
Natural Product Likeliness | -0.89 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.441 |
HIA | 0.006 |
CACO-2 | -4.238 |
MDCK | 0.0000329 |
BBB | 0.745 |
PPB | 0.914197 |
VDSS | 2.668 |
FU | 0.168108 |
CYP1A2-inh | 0.964 |
CYP1A2-sub | 0.887 |
CYP2c19-inh | 0.536 |
CYP2c19-sub | 0.583 |
CYP2c9-inh | 0.126 |
CYP2c9-sub | 0.278 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.464 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.335 |
CL | 11.447 |
T12 | 0.786 |
hERG | 0.056 |
Ames | 0.068 |
ROA | 0.726 |
SkinSen | 0.187 |
Carcinogencity | 0.732 |
EI | 0.991 |
Respiratory | 0.93 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.857324 |