Chemoinformaics analysis of Palmitic Acid Methyl Ester
Molecular Weight | 270.457 | nRot | 14 |
Heavy Atom Molecular Weight | 236.185 | nRig | 1 |
Exact Molecular Weight | 270.256 | nRing | 0 |
Solubility: LogS | -6.655 | nHRing | 0 |
Solubility: LogP | 7.184 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 52.665 |
nHD | 0 | BPOL | 36.713 |
QED | 0.301 |
Synth | 1.742 |
Natural Product Likeliness | 0.253 |
NR-PPAR-gamma | 0.122 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.033 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.773 |
MDCK | 0.0000161 |
BBB | 0.388 |
PPB | 0.972545 |
VDSS | 2.026 |
FU | 0.0152059 |
CYP1A2-inh | 0.613 |
CYP1A2-sub | 0.207 |
CYP2c19-inh | 0.471 |
CYP2c19-sub | 0.101 |
CYP2c9-inh | 0.232 |
CYP2c9-sub | 0.941 |
CYP2d6-inh | 0.13 |
CYP2d6-sub | 0.065 |
CYP3a4-inh | 0.38 |
CYP3a4-sub | 0.065 |
CL | 4.995 |
T12 | 0.281 |
hERG | 0.234 |
Ames | 0.006 |
ROA | 0.026 |
SkinSen | 0.955 |
Carcinogencity | 0.063 |
EI | 0.97 |
Respiratory | 0.907 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.647615 |