Chemoinformaics analysis of 6-PENTYL-2H-PYRAN-2-ONE
Molecular Weight | 166.22 | nRot | 4 |
Heavy Atom Molecular Weight | 152.108 | nRig | 7 |
Exact Molecular Weight | 166.099 | nRing | 1 |
Solubility: LogS | -2.442 | nHRing | 1 |
Solubility: LogP | 2.677 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 10 | 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 | 27.6391 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.643 |
Synth | 2.088 |
Natural Product Likeliness | 0.588 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.019 |
Pgp-sub | 0.118 |
HIA | 0.004 |
CACO-2 | -4.641 |
MDCK | 0.0000231 |
BBB | 0.263 |
PPB | 0.92625 |
VDSS | 1.613 |
FU | 0.0766972 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.904 |
CYP2c19-inh | 0.804 |
CYP2c19-sub | 0.369 |
CYP2c9-inh | 0.631 |
CYP2c9-sub | 0.857 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.477 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.272 |
CL | 8.758 |
T12 | 0.704 |
hERG | 0.182 |
Ames | 0.117 |
ROA | 0.384 |
SkinSen | 0.332 |
Carcinogencity | 0.58 |
EI | 0.99 |
Respiratory | 0.366 |
NR-Aromatase | 0.011 |
Antiviral | No |
Prediction | 0.888239 |