Chemoinformaics analysis of 3-ACETYL-4-HYDROXY-6-PHENYL-2H-PYRAN-2-ONE
Molecular Weight | 230.219 | nRot | 2 |
Heavy Atom Molecular Weight | 220.139 | nRig | 14 |
Exact Molecular Weight | 230.058 | nRing | 2 |
Solubility: LogS | -3.047 | nHRing | 1 |
Solubility: LogP | 2.394 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 31.5859 |
nHD | 1 | BPOL | 13.5041 |
QED | 0.803 |
Synth | 2.084 |
Natural Product Likeliness | 0.474 |
NR-PPAR-gamma | 0.286 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.162 |
Pgp-sub | 0.083 |
HIA | 0.007 |
CACO-2 | -4.708 |
MDCK | 0.0000178 |
BBB | 0.038 |
PPB | 0.952543 |
VDSS | 0.502 |
FU | 0.0301936 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.177 |
CYP2c19-inh | 0.596 |
CYP2c19-sub | 0.064 |
CYP2c9-inh | 0.581 |
CYP2c9-sub | 0.875 |
CYP2d6-inh | 0.162 |
CYP2d6-sub | 0.433 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.156 |
CL | 1.104 |
T12 | 0.399 |
hERG | 0.111 |
Ames | 0.032 |
ROA | 0.2 |
SkinSen | 0.351 |
Carcinogencity | 0.453 |
EI | 0.899 |
Respiratory | 0.757 |
NR-Aromatase | 0.033 |
Antiviral | No |
Prediction | 0.710596 |