Chemoinformaics analysis of 2-Ethylphenol
Molecular Weight | 122.167 | nRot | 1 |
Heavy Atom Molecular Weight | 112.087 | nRig | 16 |
Exact Molecular Weight | 122.073 | nRing | 1 |
Solubility: LogS | -5.735 | nHRing | 0 |
Solubility: LogP | 11.692 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | 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 | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 1 | No. of Arom Bond | 6 |
nHA | 1 | APOL | 20.8299 |
nHD | 1 | BPOL | 10.0321 |
QED | 0.059 |
Synth | 3.298 |
Natural Product Likeliness | 0.426 |
NR-PPAR-gamma | 0.777 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.064 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -5.015 |
MDCK | 0.0000108 |
BBB | 0.007 |
PPB | 1.04552 |
VDSS | 4.067 |
FU | 0.00617627 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.148 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.049 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.984 |
CYP2d6-inh | 0.301 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.417 |
CYP3a4-sub | 0.136 |
CL | 6.324 |
T12 | 0.015 |
hERG | 0.69 |
Ames | 0.029 |
ROA | 0.066 |
SkinSen | 0.965 |
Carcinogencity | 0.07 |
EI | 0.011 |
Respiratory | 0.531 |
NR-Aromatase | 0.27 |
Antiviral | No |
Prediction | 0.907072 |