Chemoinformaics analysis of 2-(4-HYDROXYPHENYL)ETHYL-TRIMETHYLAZANIUM
Molecular Weight | 180.271 | nRot | 3 |
Heavy Atom Molecular Weight | 162.127 | nRig | 19 |
Exact Molecular Weight | 180.138 | nRing | 1 |
Solubility: LogS | -6.421 | nHRing | 0 |
Solubility: LogP | 6.117 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 31 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | 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 | 1 | APOL | 32.2743 |
nHD | 1 | BPOL | 20.3377 |
QED | 0.476 |
Synth | 5.593 |
Natural Product Likeliness | 2.983 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0 |
HIA | 0.008 |
CACO-2 | -4.926 |
MDCK | 0.00000902 |
BBB | 0.164 |
PPB | 0.982134 |
VDSS | 1.417 |
FU | 0.0299844 |
CYP1A2-inh | 0.043 |
CYP1A2-sub | 0.649 |
CYP2c19-inh | 0.16 |
CYP2c19-sub | 0.935 |
CYP2c9-inh | 0.168 |
CYP2c9-sub | 0.571 |
CYP2d6-inh | 0.552 |
CYP2d6-sub | 0.534 |
CYP3a4-inh | 0.751 |
CYP3a4-sub | 0.249 |
CL | 3.769 |
T12 | 0.05 |
hERG | 0.009 |
Ames | 0.007 |
ROA | 0.085 |
SkinSen | 0.052 |
Carcinogencity | 0.029 |
EI | 0.836 |
Respiratory | 0.837 |
NR-Aromatase | 0.834 |
Antiviral | No |
Prediction | 0.797757 |