Chemoinformaics analysis of Methylkulonate
Molecular Weight | 484.721 | nRot | 5 |
Heavy Atom Molecular Weight | 436.337 | nRig | 23 |
Exact Molecular Weight | 484.355 | nRing | 4 |
Solubility: LogS | -5.646 | nHRing | 0 |
Solubility: LogP | 6.22 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 83 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 86.9841 |
nHD | 1 | BPOL | 51.6259 |
QED | 0.35 |
Synth | 4.913 |
Natural Product Likeliness | 3.527 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.835 |
Pgp-sub | 0 |
HIA | 0.018 |
CACO-2 | -4.839 |
MDCK | 0.0000145 |
BBB | 0.992 |
PPB | 0.950517 |
VDSS | 1.332 |
FU | 0.0330634 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.703 |
CYP2c19-inh | 0.104 |
CYP2c19-sub | 0.961 |
CYP2c9-inh | 0.209 |
CYP2c9-sub | 0.757 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.274 |
CYP3a4-inh | 0.75 |
CYP3a4-sub | 0.665 |
CL | 16.791 |
T12 | 0.029 |
hERG | 0.005 |
Ames | 0.014 |
ROA | 0.418 |
SkinSen | 0.011 |
Carcinogencity | 0.117 |
EI | 0.012 |
Respiratory | 0.973 |
NR-Aromatase | 0.581 |
Antiviral | Yes |
Prediction | 0.570874 |