Chemoinformaics analysis of (8R)-8-(2-HYDROXYPROPAN-2-YL)-8,9-DIHYDROFURO[2,3-H]CHROMEN-2-ONE
Molecular Weight | 246.262 | nRot | 1 |
Heavy Atom Molecular Weight | 232.15 | nRig | 26 |
Exact Molecular Weight | 246.089 | nRing | 3 |
Solubility: LogS | -4.134 | nHRing | 2 |
Solubility: LogP | 1.441 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 35.9231 |
nHD | 1 | BPOL | 18.3849 |
QED | 0.35 |
Synth | 3.72 |
Natural Product Likeliness | 1.064 |
NR-PPAR-gamma | 0.947 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.009 |
HIA | 0.905 |
CACO-2 | -5.619 |
MDCK | 0.00000615 |
BBB | 0.454 |
PPB | 0.956285 |
VDSS | 0.92 |
FU | 0.0539172 |
CYP1A2-inh | 0.192 |
CYP1A2-sub | 0.079 |
CYP2c19-inh | 0.026 |
CYP2c19-sub | 0.131 |
CYP2c9-inh | 0.012 |
CYP2c9-sub | 0.359 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.55 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.098 |
CL | 2.689 |
T12 | 0.296 |
hERG | 0.021 |
Ames | 0.455 |
ROA | 0.037 |
SkinSen | 0.085 |
Carcinogencity | 0.781 |
EI | 0.011 |
Respiratory | 0.853 |
NR-Aromatase | 0.905 |
Antiviral | Yes |
Prediction | 0.591024 |