Chemoinformaics analysis of 8-[7-[(2S,3R,4R)-3,4-DIHYDROXY-4-(HYDROXYMETHYL)OXOLAN-2-YL]OXY-2-OXOCHROMEN-8-YL]-7-HYDROXY-3-(2-OXOCHROMEN-7-YL)OXYCHROMEN-2-ONE
Molecular Weight | 614.515 | nRot | 6 |
Heavy Atom Molecular Weight | 592.339 | nRig | 6 |
Exact Molecular Weight | 614.106 | nRing | 7 |
Solubility: LogS | -1.758 | nHRing | 4 |
Solubility: LogP | -1.974 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 6 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 67 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 3 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 3 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 32 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 30 |
No. of Oxygen atom | 13 | No. of Arom Bond | 33 |
nHA | 13 | APOL | 78.5354 |
nHD | 4 | BPOL | 35.0906 |
QED | 0.517 |
Synth | 3.533 |
Natural Product Likeliness | 0.52 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -5.893 |
MDCK | 0.00000353 |
BBB | 0.522 |
PPB | 0.0786613 |
VDSS | 0.592 |
FU | 0.908594 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.089 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.74 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.352 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.027 |
CL | 4.838 |
T12 | 0.81 |
hERG | 0.013 |
Ames | 0.008 |
ROA | 0.045 |
SkinSen | 0.384 |
Carcinogencity | 0.471 |
EI | 0.718 |
Respiratory | 0.387 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.812017 |