Chemoinformaics analysis of Agmatine
Molecular Weight | 130.195 | nRot | 4 |
Heavy Atom Molecular Weight | 116.083 | nRig | 1 |
Exact Molecular Weight | 130.122 | nRing | 0 |
Solubility: LogS | -0.977 | nHRing | 0 |
Solubility: LogP | -2.247 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 4 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | 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 | 4 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 22.0851 |
nHD | 3 | BPOL | 13.4749 |
QED | 0.228 |
Synth | 2.294 |
Natural Product Likeliness | 0.531 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.884 |
HIA | 0.073 |
CACO-2 | -6.132 |
MDCK | 0.000596783 |
BBB | 0.219 |
PPB | 0.0585373 |
VDSS | 1.212 |
FU | 0.903878 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.076 |
CYP2c19-inh | 0.021 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.07 |
CYP2d6-inh | 0.013 |
CYP2d6-sub | 0.81 |
CYP3a4-inh | 0.001 |
CYP3a4-sub | 0.079 |
CL | 5.59 |
T12 | 0.621 |
hERG | 0.118 |
Ames | 0.702 |
ROA | 0.405 |
SkinSen | 0.595 |
Carcinogencity | 0.126 |
EI | 0.029 |
Respiratory | 0.85 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.947659 |