Chemoinformaics analysis of 4-HYDROXY-6-METHYL-3-(4-METHYLPENTANOYL)PYRAN-2-ONE
Molecular Weight | 224.256 | nRot | 4 |
Heavy Atom Molecular Weight | 208.128 | nRig | 6 |
Exact Molecular Weight | 224.105 | nRing | 1 |
Solubility: LogS | -3.161 | nHRing | 1 |
Solubility: LogP | 2.98 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 33.9167 |
nHD | 1 | BPOL | 19.5233 |
QED | 0.646 |
Synth | 2.49 |
Natural Product Likeliness | 0.313 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.018 |
HIA | 0.004 |
CACO-2 | -4.4 |
MDCK | 0.0000349 |
BBB | 0.812 |
PPB | 0.90775 |
VDSS | 1.895 |
FU | 0.238921 |
CYP1A2-inh | 0.914 |
CYP1A2-sub | 0.628 |
CYP2c19-inh | 0.889 |
CYP2c19-sub | 0.391 |
CYP2c9-inh | 0.759 |
CYP2c9-sub | 0.533 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.392 |
CYP3a4-inh | 0.047 |
CYP3a4-sub | 0.224 |
CL | 11.976 |
T12 | 0.715 |
hERG | 0.014 |
Ames | 0.074 |
ROA | 0.502 |
SkinSen | 0.07 |
Carcinogencity | 0.821 |
EI | 0.98 |
Respiratory | 0.948 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.633483 |