Chemoinformaics analysis of PEGAMINE
Molecular Weight | 204.229 | nRot | 3 |
Heavy Atom Molecular Weight | 192.133 | nRig | 12 |
Exact Molecular Weight | 204.09 | nRing | 2 |
Solubility: LogS | -2.094 | nHRing | 1 |
Solubility: LogP | 0.548 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 11 |
nHA | 3 | APOL | 30.1755 |
nHD | 2 | BPOL | 14.6165 |
QED | 0.778 |
Synth | 2.089 |
Natural Product Likeliness | -0.839 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.008 |
HIA | 0.101 |
CACO-2 | -4.85 |
MDCK | 0.0000176 |
BBB | 0.418 |
PPB | 0.453082 |
VDSS | 0.804 |
FU | 0.41395 |
CYP1A2-inh | 0.613 |
CYP1A2-sub | 0.718 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.063 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.088 |
CYP3a4-inh | 0.02 |
CYP3a4-sub | 0.275 |
CL | 6.021 |
T12 | 0.881 |
hERG | 0.043 |
Ames | 0.014 |
ROA | 0.232 |
SkinSen | 0.155 |
Carcinogencity | 0.297 |
EI | 0.633 |
Respiratory | 0.708 |
NR-Aromatase | 0.024 |
Antiviral | No |
Prediction | 0.663345 |