Chemoinformaics analysis of (2S)-8-[2,3-DIHYDROXY-5-[(2S)-7-HYDROXY-4-OXO-2,3-DIHYDROCHROMEN-2-YL]PHENYL]-7-HYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 558.495 | nRot | 3 |
Heavy Atom Molecular Weight | 536.319 | nRig | 8 |
Exact Molecular Weight | 558.116 | nRing | 6 |
Solubility: LogS | -4.992 | nHRing | 2 |
Solubility: LogP | 4.751 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 4 |
nHetero | 11 | 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 | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 11 | No. of Arom Bond | 24 |
nHA | 11 | APOL | 73.5914 |
nHD | 7 | BPOL | 27.2786 |
QED | 0.562 |
Synth | 4.138 |
Natural Product Likeliness | 2.208 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.955 |
Pgp-sub | 0.004 |
HIA | 0.012 |
CACO-2 | -4.596 |
MDCK | 0.0000125 |
BBB | 0.051 |
PPB | 0.969419 |
VDSS | 2.395 |
FU | 0.055056 |
CYP1A2-inh | 0.373 |
CYP1A2-sub | 0.868 |
CYP2c19-inh | 0.423 |
CYP2c19-sub | 0.934 |
CYP2c9-inh | 0.203 |
CYP2c9-sub | 0.281 |
CYP2d6-inh | 0.823 |
CYP2d6-sub | 0.485 |
CYP3a4-inh | 0.882 |
CYP3a4-sub | 0.795 |
CL | 2.829 |
T12 | 0.439 |
hERG | 0.011 |
Ames | 0.016 |
ROA | 0.071 |
SkinSen | 0.257 |
Carcinogencity | 0.724 |
EI | 0.712 |
Respiratory | 0.863 |
NR-Aromatase | 0.09 |
Antiviral | Yes |
Prediction | 0.731126 |