Chemoinformaics analysis of 4-Hexadecanone
Molecular Weight | 240.431 | nRot | 13 |
Heavy Atom Molecular Weight | 208.175 | nRig | 1 |
Exact Molecular Weight | 240.245 | nRing | 0 |
Solubility: LogS | -5.807 | nHRing | 0 |
Solubility: LogP | 5.897 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 48.8594 |
nHD | 0 | BPOL | 32.9706 |
QED | 0.379 |
Synth | 1.851 |
Natural Product Likeliness | 0.604 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.051 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.69 |
MDCK | 0.0000111 |
BBB | 0.78 |
PPB | 0.977149 |
VDSS | 1.444 |
FU | 0.0151922 |
CYP1A2-inh | 0.396 |
CYP1A2-sub | 0.244 |
CYP2c19-inh | 0.393 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.951 |
CYP2d6-inh | 0.036 |
CYP2d6-sub | 0.225 |
CYP3a4-inh | 0.244 |
CYP3a4-sub | 0.06 |
CL | 5.77 |
T12 | 0.59 |
hERG | 0.141 |
Ames | 0.007 |
ROA | 0.045 |
SkinSen | 0.785 |
Carcinogencity | 0.046 |
EI | 0.965 |
Respiratory | 0.916 |
NR-Aromatase | 0.052 |
Antiviral | Yes |
Prediction | 0.712371 |