Chemoinformaics analysis of Palmitin
Molecular Weight | 807.339 | nRot | 47 |
Heavy Atom Molecular Weight | 708.555 | nRig | 3 |
Exact Molecular Weight | 806.736 | nRing | 0 |
Solubility: LogS | -7.865 | nHRing | 0 |
Solubility: LogP | 17.349 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 155 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 57 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 98 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 51 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 155.328 |
nHD | 0 | BPOL | 106.126 |
QED | 0.035 |
Synth | 2.554 |
Natural Product Likeliness | 0.232 |
NR-PPAR-gamma | 0.022 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.007 |
HIA | 0.003 |
CACO-2 | -5.342 |
MDCK | 0.000000521 |
BBB | 0 |
PPB | 1.05317 |
VDSS | 3.807 |
FU | 0.00382917 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.086 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.028 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.982 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.001 |
CYP3a4-inh | 0.099 |
CYP3a4-sub | 0.006 |
CL | 4.4 |
T12 | 0.012 |
hERG | 0.291 |
Ames | 0.006 |
ROA | 0.003 |
SkinSen | 0.992 |
Carcinogencity | 0.026 |
EI | 0.911 |
Respiratory | 0.28 |
NR-Aromatase | 0.025 |
Antiviral | Yes |
Prediction | 0.770635 |