Chemoinformaics analysis of Ethanolamine
Molecular Weight | 61.084 | nRot | 1 |
Heavy Atom Molecular Weight | 54.028 | nRig | 0 |
Exact Molecular Weight | 61.0528 | nRing | 0 |
Solubility: LogS | 0.939 | nHRing | 0 |
Solubility: LogP | -1.37 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 11 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 4 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 2 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 9.90955 |
nHD | 2 | BPOL | 6.45245 |
QED | 0.406 |
Synth | 2.286 |
Natural Product Likeliness | 1.036 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.011 |
HIA | 0.051 |
CACO-2 | -5.134 |
MDCK | 0.00514645 |
BBB | 0.215 |
PPB | 0.0867641 |
VDSS | 0.975 |
FU | 0.903 |
CYP1A2-inh | 0.045 |
CYP1A2-sub | 0.125 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.289 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.35 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.419 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.143 |
CL | 4.931 |
T12 | 0.795 |
hERG | 0.024 |
Ames | 0.196 |
ROA | 0.246 |
SkinSen | 0.599 |
Carcinogencity | 0.349 |
EI | 0.398 |
Respiratory | 0.591 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.978917 |