Chemoinformaics analysis of (2R,3R)-3,5,7-TRIHYDROXY-2-[(2R,3R)-3-(4-HYDROXY-3-METHOXYPHENYL)-2-(HYDROXYMETHYL)-2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL]-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 482.441 | nRot | 4 |
Heavy Atom Molecular Weight | 460.265 | nRig | 29 |
Exact Molecular Weight | 482.121 | nRing | 5 |
Solubility: LogS | -4.792 | nHRing | 2 |
Solubility: LogP | 2.015 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 3 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 10 | No. of Arom Bond | 18 |
nHA | 10 | APOL | 64.4394 |
nHD | 5 | BPOL | 29.8826 |
QED | 0.374 |
Synth | 3.992 |
Natural Product Likeliness | 1.961 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.44 |
Pgp-sub | 0.002 |
HIA | 0.366 |
CACO-2 | -6.255 |
MDCK | 0.00000946 |
BBB | 0.024 |
PPB | 0.966574 |
VDSS | 0.649 |
FU | 0.0573359 |
CYP1A2-inh | 0.038 |
CYP1A2-sub | 0.106 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.067 |
CYP2c9-inh | 0.664 |
CYP2c9-sub | 0.828 |
CYP2d6-inh | 0.31 |
CYP2d6-sub | 0.419 |
CYP3a4-inh | 0.785 |
CYP3a4-sub | 0.343 |
CL | 5.144 |
T12 | 0.274 |
hERG | 0.044 |
Ames | 0.341 |
ROA | 0.277 |
SkinSen | 0.183 |
Carcinogencity | 0.334 |
EI | 0.197 |
Respiratory | 0.027 |
NR-Aromatase | 0.587 |
Antiviral | Yes |
Prediction | 0.870095 |