Chemoinformaics analysis of phosphatidyl ethanolamine
Molecular Weight | 579.756 | nRot | 29 |
Heavy Atom Molecular Weight | 521.292 | nRig | 4 |
Exact Molecular Weight | 579.39 | nRing | 0 |
Solubility: LogS | -4.43 | nHRing | 0 |
Solubility: LogP | 6.369 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 97 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 39 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 98.25 |
nHD | 1 | BPOL | 75.302 |
QED | 0.054 |
Synth | 3.721 |
Natural Product Likeliness | 0.395 |
NR-PPAR-gamma | 0.902 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.304 |
Pgp-sub | 0.003 |
HIA | 0.01 |
CACO-2 | -5.115 |
MDCK | 0.0000519 |
BBB | 0.025 |
PPB | 0.968059 |
VDSS | 0.63 |
FU | 0.0135788 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.153 |
CYP2c19-inh | 0.507 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.273 |
CYP2c9-sub | 0.95 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.054 |
CYP3a4-inh | 0.847 |
CYP3a4-sub | 0.036 |
CL | 2.231 |
T12 | 0.26 |
hERG | 0.714 |
Ames | 0.047 |
ROA | 0.002 |
SkinSen | 0.965 |
Carcinogencity | 0.371 |
EI | 0.056 |
Respiratory | 0.303 |
NR-Aromatase | 0.188 |
Antiviral | Yes |
Prediction | 0.619364 |