Chemoinformaics analysis of GAMMA-PYRONE
Molecular Weight | 96.085 | nRot | 0 |
Heavy Atom Molecular Weight | 92.053 | nRig | 7 |
Exact Molecular Weight | 96.0211 | nRing | 1 |
Solubility: LogS | 0.3 | nHRing | 1 |
Solubility: LogP | -0.203 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 4 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 12.6212 |
nHD | 0 | BPOL | 6.61683 |
QED | 0.474 |
Synth | 3.058 |
Natural Product Likeliness | 0.441 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.044 |
HIA | 0.007 |
CACO-2 | -4.269 |
MDCK | 0.000031 |
BBB | 0.947 |
PPB | 0.830584 |
VDSS | 1.637 |
FU | 0.391606 |
CYP1A2-inh | 0.724 |
CYP1A2-sub | 0.382 |
CYP2c19-inh | 0.161 |
CYP2c19-sub | 0.141 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.097 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.51 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.191 |
CL | 8.795 |
T12 | 0.757 |
hERG | 0.071 |
Ames | 0.117 |
ROA | 0.866 |
SkinSen | 0.182 |
Carcinogencity | 0.941 |
EI | 0.993 |
Respiratory | 0.972 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.857627 |