Chemoinformaics analysis of 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)-3-[(2S,3R,4S,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXYCHROMEN-4-ONE
Molecular Weight | 448.38 | nRot | 4 |
Heavy Atom Molecular Weight | 428.22 | nRig | 14 |
Exact Molecular Weight | 448.101 | nRing | 4 |
Solubility: LogS | -2.993 | nHRing | 2 |
Solubility: LogP | 2.639 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 11 | 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 | 21 | 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 | 57.2279 |
nHD | 7 | BPOL | 26.1401 |
QED | 0.391 |
Synth | 2.225 |
Natural Product Likeliness | 0.956 |
NR-PPAR-gamma | 0.338 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.012 |
Pgp-sub | 0.014 |
HIA | 0.022 |
CACO-2 | -4.931 |
MDCK | 0.0000111 |
BBB | 0.029 |
PPB | 0.993077 |
VDSS | 0.466 |
FU | 0.0142957 |
CYP1A2-inh | 0.89 |
CYP1A2-sub | 0.113 |
CYP2c19-inh | 0.218 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.611 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.449 |
CYP2d6-sub | 0.704 |
CYP3a4-inh | 0.797 |
CYP3a4-sub | 0.145 |
CL | 16.32 |
T12 | 0.924 |
hERG | 0.06 |
Ames | 0.826 |
ROA | 0.649 |
SkinSen | 0.959 |
Carcinogencity | 0.509 |
EI | 0.956 |
Respiratory | 0.299 |
NR-Aromatase | 0.849 |
Antiviral | Yes |
Prediction | 0.89285 |