Chemoinformaics analysis of Choline Chloride
Molecular Weight | 139.626 | nRot | 2 |
Heavy Atom Molecular Weight | 125.514 | nRig | 0 |
Exact Molecular Weight | 139.076 | nRing | 0 |
Solubility: LogS | 0.081 | nHRing | 0 |
Solubility: LogP | -2.296 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | 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 | 1 | APOL | 21.7671 |
nHD | 1 | BPOL | 16.3249 |
QED | 0.476 |
Synth | 3.004 |
Natural Product Likeliness | 1.444 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.389 |
HIA | 0.641 |
CACO-2 | -5.641 |
MDCK | 0.00035255 |
BBB | 0.255 |
PPB | 0.137768 |
VDSS | 0.771 |
FU | 0.868183 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.704 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.048 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.168 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.879 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.039 |
CL | 5.15 |
T12 | 0.935 |
hERG | 0.014 |
Ames | 0.003 |
ROA | 0.078 |
SkinSen | 0.081 |
Carcinogencity | 0.015 |
EI | 0.934 |
Respiratory | 0.728 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.562387 |