Chemoinformaics analysis of 5-[(2r,3r)-6-hydroxy-4-[(2s,3s)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
Molecular Weight | 680.709 | nRot | 6 |
Heavy Atom Molecular Weight | 648.453 | nRig | 45 |
Exact Molecular Weight | 680.205 | nRing | 8 |
Solubility: LogS | -3.806 | nHRing | 2 |
Solubility: LogP | 6.783 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 6 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 42 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 36 |
No. of Oxygen atom | 9 | No. of Arom Bond | 36 |
nHA | 9 | APOL | 98.6954 |
nHD | 7 | BPOL | 35.5746 |
QED | 0.086 |
Synth | 4.361 |
Natural Product Likeliness | 1.072 |
NR-PPAR-gamma | 0.607 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.668 |
Pgp-sub | 0.007 |
HIA | 0.723 |
CACO-2 | -6.065 |
MDCK | 0.00000769 |
BBB | 0.004 |
PPB | 0.982345 |
VDSS | 0.592 |
FU | 0.0251355 |
CYP1A2-inh | 0.239 |
CYP1A2-sub | 0.285 |
CYP2c19-inh | 0.966 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.918 |
CYP2c9-sub | 0.997 |
CYP2d6-inh | 0.248 |
CYP2d6-sub | 0.928 |
CYP3a4-inh | 0.784 |
CYP3a4-sub | 0.2 |
CL | 12.251 |
T12 | 0.578 |
hERG | 0.26 |
Ames | 0.287 |
ROA | 0.58 |
SkinSen | 0.958 |
Carcinogencity | 0.058 |
EI | 0.893 |
Respiratory | 0.053 |
NR-Aromatase | 0.962 |
Antiviral | Yes |
Prediction | 0.880628 |