Chemoinformaics analysis of (8S,9R)-9-HYDROXY-8-(2-HYDROXYPROPAN-2-YL)-8,9-DIHYDROFURO[2,3-H]CHROMEN-2-ONE
Molecular Weight | 262.261 | nRot | 1 |
Heavy Atom Molecular Weight | 248.149 | nRig | 18 |
Exact Molecular Weight | 262.084 | nRing | 3 |
Solubility: LogS | -3.602 | nHRing | 2 |
Solubility: LogP | 2.306 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 5 | No. of Arom Bond | 11 |
nHA | 5 | APOL | 36.7251 |
nHD | 2 | BPOL | 18.3849 |
QED | 0.65 |
Synth | 2.673 |
Natural Product Likeliness | 1.369 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.399 |
Pgp-sub | 0.112 |
HIA | 0.042 |
CACO-2 | -5.041 |
MDCK | 0.0000129 |
BBB | 0.005 |
PPB | 0.906113 |
VDSS | 0.64 |
FU | 0.167437 |
CYP1A2-inh | 0.782 |
CYP1A2-sub | 0.96 |
CYP2c19-inh | 0.125 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.689 |
CYP2c9-sub | 0.778 |
CYP2d6-inh | 0.536 |
CYP2d6-sub | 0.407 |
CYP3a4-inh | 0.447 |
CYP3a4-sub | 0.168 |
CL | 4.316 |
T12 | 0.843 |
hERG | 0.18 |
Ames | 0.092 |
ROA | 0.259 |
SkinSen | 0.921 |
Carcinogencity | 0.033 |
EI | 0.888 |
Respiratory | 0.197 |
NR-Aromatase | 0.801 |
Antiviral | Yes |
Prediction | 0.778991 |