Chemoinformaics analysis of (2S)-5-HYDROXY-2-(4-HYDROXY-3,5-DIMETHOXYPHENYL)-8-[5-[(2S)-5-HYDROXY-7-METHOXY-4-OXO-2,3-DIHYDROCHROMEN-2-YL]-2,3-DIMETHOXYPHENYL]-7-METHOXY-2,3-DIHYDROCHROMEN-4-ONE
Molecular Weight | 674.655 | nRot | 9 |
Heavy Atom Molecular Weight | 640.383 | nRig | 36 |
Exact Molecular Weight | 674.2 | nRing | 6 |
Solubility: LogS | -5.019 | nHRing | 2 |
Solubility: LogP | 4.898 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 49 | No. of Aromatic Carbocycles | 4 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 24 |
No. of Oxygen atom | 13 | No. of Arom Bond | 24 |
nHA | 13 | APOL | 93.217 |
nHD | 3 | BPOL | 49.733 |
QED | 0.191 |
Synth | 4.06 |
Natural Product Likeliness | 1.166 |
NR-PPAR-gamma | 0.235 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.976 |
Pgp-sub | 0.086 |
HIA | 0.121 |
CACO-2 | -5.168 |
MDCK | 0.0000328 |
BBB | 0 |
PPB | 0.731427 |
VDSS | 0.411 |
FU | 0.469566 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.967 |
CYP2c19-inh | 0.645 |
CYP2c19-sub | 0.497 |
CYP2c9-inh | 0.789 |
CYP2c9-sub | 0.867 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.679 |
CYP3a4-inh | 0.433 |
CYP3a4-sub | 0.883 |
CL | 5.411 |
T12 | 0.082 |
hERG | 0.121 |
Ames | 0.052 |
ROA | 0.851 |
SkinSen | 0.791 |
Carcinogencity | 0.025 |
EI | 0.396 |
Respiratory | 0.825 |
NR-Aromatase | 0.438 |
Antiviral | Yes |
Prediction | 0.957118 |