Chemoinformaics analysis of (2S)-7-HYDROXY-2-(4-HYDROXYPHENYL)-8-[(2S,3R,4R,5R,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 418.398 | nRot | 3 |
Heavy Atom Molecular Weight | 396.222 | nRig | 13 |
Exact Molecular Weight | 418.126 | nRing | 4 |
Solubility: LogS | -4.929 | nHRing | 2 |
Solubility: LogP | 3.8 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | 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 | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 56.9574 |
nHD | 6 | BPOL | 26.4106 |
QED | 0.614 |
Synth | 2.346 |
Natural Product Likeliness | 1.345 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.071 |
HIA | 0.005 |
CACO-2 | -4.682 |
MDCK | 0.0000197 |
BBB | 0.058 |
PPB | 0.852666 |
VDSS | 0.925 |
FU | 0.104783 |
CYP1A2-inh | 0.976 |
CYP1A2-sub | 0.915 |
CYP2c19-inh | 0.931 |
CYP2c19-sub | 0.427 |
CYP2c9-inh | 0.447 |
CYP2c9-sub | 0.881 |
CYP2d6-inh | 0.446 |
CYP2d6-sub | 0.87 |
CYP3a4-inh | 0.2 |
CYP3a4-sub | 0.272 |
CL | 13.319 |
T12 | 0.402 |
hERG | 0.029 |
Ames | 0.031 |
ROA | 0.036 |
SkinSen | 0.233 |
Carcinogencity | 0.584 |
EI | 0.74 |
Respiratory | 0.08 |
NR-Aromatase | 0.04 |
Antiviral | Yes |
Prediction | 0.705864 |