Chemoinformaics analysis of N-Methyltyramine
Molecular Weight | 151.209 | nRot | 3 |
Heavy Atom Molecular Weight | 138.105 | nRig | 6 |
Exact Molecular Weight | 151.1 | nRing | 1 |
Solubility: LogS | -1.126 | nHRing | 0 |
Solubility: LogP | 0.872 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 25.6003 |
nHD | 2 | BPOL | 13.6117 |
QED | 0.679 |
Synth | 1.675 |
Natural Product Likeliness | 0.625 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.002 |
HIA | 0.013 |
CACO-2 | -4.591 |
MDCK | 0.0000113 |
BBB | 0.631 |
PPB | 0.207867 |
VDSS | 2.994 |
FU | 0.738015 |
CYP1A2-inh | 0.061 |
CYP1A2-sub | 0.692 |
CYP2c19-inh | 0.04 |
CYP2c19-sub | 0.56 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.793 |
CYP2d6-inh | 0.438 |
CYP2d6-sub | 0.896 |
CYP3a4-inh | 0.027 |
CYP3a4-sub | 0.228 |
CL | 11.159 |
T12 | 0.845 |
hERG | 0.104 |
Ames | 0.093 |
ROA | 0.689 |
SkinSen | 0.924 |
Carcinogencity | 0.059 |
EI | 0.13 |
Respiratory | 0.894 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.922573 |