Chemoinformaics analysis of 5,7-DIHYDROXY-3-[6-HYDROXY-2-(2-HYDROXYPROPAN-2-YL)-2,3-DIHYDRO-1-BENZOFURAN-5-YL]-8-[(2S,3R,4R,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 534.514 | nRot | 4 |
Heavy Atom Molecular Weight | 504.274 | nRig | 26 |
Exact Molecular Weight | 534.174 | nRing | 5 |
Solubility: LogS | -5.912 | nHRing | 3 |
Solubility: LogP | 3.777 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 68 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 2 |
nHetero | 12 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 26 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 12 | No. of Arom Bond | 12 |
nHA | 12 | APOL | 73.0478 |
nHD | 8 | BPOL | 36.1722 |
QED | 0.695 |
Synth | 2.686 |
Natural Product Likeliness | 1.105 |
NR-PPAR-gamma | 0.039 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.028 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -5.154 |
MDCK | 0.0000554 |
BBB | 0.031 |
PPB | 0.929923 |
VDSS | 0.845 |
FU | 0.0252551 |
CYP1A2-inh | 0.866 |
CYP1A2-sub | 0.834 |
CYP2c19-inh | 0.942 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.616 |
CYP2c9-sub | 0.903 |
CYP2d6-inh | 0.853 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.814 |
CYP3a4-sub | 0.157 |
CL | 14.291 |
T12 | 0.236 |
hERG | 0.086 |
Ames | 0.735 |
ROA | 0.041 |
SkinSen | 0.28 |
Carcinogencity | 0.892 |
EI | 0.394 |
Respiratory | 0.515 |
NR-Aromatase | 0.398 |
Antiviral | Yes |
Prediction | 0.933594 |