Chemoinformaics analysis of Muscarine
Molecular Weight | 174.264 | nRot | 2 |
Heavy Atom Molecular Weight | 154.104 | nRig | 5 |
Exact Molecular Weight | 174.149 | nRing | 1 |
Solubility: LogS | 0.097 | nHRing | 1 |
Solubility: LogP | -2.089 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 9 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 31.0699 |
nHD | 1 | BPOL | 24.0801 |
QED | 0.607 |
Synth | 4.218 |
Natural Product Likeliness | 1.453 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.022 |
HIA | 0.981 |
CACO-2 | -5.627 |
MDCK | 0.000598822 |
BBB | 0.242 |
PPB | 0.104162 |
VDSS | 0.793 |
FU | 0.894582 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.241 |
CYP2c19-inh | 0.012 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.08 |
CL | 5.005 |
T12 | 0.928 |
hERG | 0.014 |
Ames | 0.016 |
ROA | 0.353 |
SkinSen | 0.055 |
Carcinogencity | 0.09 |
EI | 0.082 |
Respiratory | 0.631 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.89195 |