Chemoinformaics analysis of acetylcholine
Molecular Weight | 146.21 | nRot | 3 |
Heavy Atom Molecular Weight | 130.082 | nRig | 1 |
Exact Molecular Weight | 146.118 | nRing | 0 |
Solubility: LogS | 0.135 | nHRing | 0 |
Solubility: LogP | -2.211 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 26 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 25.0627 |
nHD | 0 | BPOL | 20.9353 |
QED | 0.421 |
Synth | 2.539 |
Natural Product Likeliness | 1.192 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.42 |
HIA | 0.699 |
CACO-2 | -5.614 |
MDCK | 0.00035937 |
BBB | 0.2 |
PPB | 0.136 |
VDSS | 0.704 |
FU | 0.858615 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.416 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.05 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.146 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.08 |
CL | 4.046 |
T12 | 0.934 |
hERG | 0.015 |
Ames | 0.005 |
ROA | 0.052 |
SkinSen | 0.055 |
Carcinogencity | 0.021 |
EI | 0.612 |
Respiratory | 0.379 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.956449 |