Chemoinformaics analysis of 1 – [[[(2- aminoethoxy) hydroxyphosphinyl]oxy]methyl]1-,2-ethandiylester
Molecular Weight | 663.918 | nRot | 35 |
Heavy Atom Molecular Weight | 593.358 | nRig | 4 |
Exact Molecular Weight | 663.484 | nRing | 0 |
Solubility: LogS | -4.51 | nHRing | 0 |
Solubility: LogP | 8.957 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 115 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 10 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 70 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 35 | 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 | 116.272 |
nHD | 2 | BPOL | 87.0425 |
QED | 0.04 |
Synth | 3.719 |
Natural Product Likeliness | 0.342 |
NR-PPAR-gamma | 0.805 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.007 |
HIA | 0.011 |
CACO-2 | -5.181 |
MDCK | 0.0000241 |
BBB | 0.005 |
PPB | 0.972403 |
VDSS | 0.74 |
FU | 0.0105614 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.133 |
CYP2c19-inh | 0.323 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.104 |
CYP2c9-sub | 0.971 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.026 |
CYP3a4-inh | 0.657 |
CYP3a4-sub | 0.019 |
CL | 2.326 |
T12 | 0.102 |
hERG | 0.802 |
Ames | 0.02 |
ROA | 0.001 |
SkinSen | 0.977 |
Carcinogencity | 0.201 |
EI | 0.065 |
Respiratory | 0.354 |
NR-Aromatase | 0.161 |
Antiviral | No |
Prediction | 0.664162 |