Chemoinformaics analysis of Phenylethylamine
Molecular Weight | 121.183 | nRot | 2 |
Heavy Atom Molecular Weight | 110.095 | nRig | 6 |
Exact Molecular Weight | 121.089 | nRing | 1 |
Solubility: LogS | 0.232 | nHRing | 0 |
Solubility: LogP | 1.285 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 9 | No. of Aromatic Carbocycles | 1 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 11 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 21.7947 |
nHD | 1 | BPOL | 10.4653 |
QED | 0.625 |
Synth | 1.292 |
Natural Product Likeliness | 0.109 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.144 |
CACO-2 | -4.763 |
MDCK | 0.0000891 |
BBB | 0.947 |
PPB | 0.174982 |
VDSS | 5.45 |
FU | 0.665208 |
CYP1A2-inh | 0.837 |
CYP1A2-sub | 0.726 |
CYP2c19-inh | 0.111 |
CYP2c19-sub | 0.743 |
CYP2c9-inh | 0.014 |
CYP2c9-sub | 0.208 |
CYP2d6-inh | 0.722 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.021 |
CYP3a4-sub | 0.309 |
CL | 8.999 |
T12 | 0.737 |
hERG | 0.182 |
Ames | 0.03 |
ROA | 0.685 |
SkinSen | 0.682 |
Carcinogencity | 0.067 |
EI | 0.703 |
Respiratory | 0.939 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.916637 |