Chemoinformaics analysis of 4-ETHYLPHENOL
Molecular Weight | 122.167 | nRot | 1 |
Heavy Atom Molecular Weight | 112.087 | nRig | 6 |
Exact Molecular Weight | 122.073 | nRing | 1 |
Solubility: LogS | -1.572 | nHRing | 0 |
Solubility: LogP | 2.486 | 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 | 0.603 |
Synth | 1.366 |
Natural Product Likeliness | 0.046 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.016 |
HIA | 0.004 |
CACO-2 | -4.318 |
MDCK | 0.0000248 |
BBB | 0.208 |
PPB | 0.783528 |
VDSS | 1.913 |
FU | 0.17293 |
CYP1A2-inh | 0.95 |
CYP1A2-sub | 0.884 |
CYP2c19-inh | 0.77 |
CYP2c19-sub | 0.446 |
CYP2c9-inh | 0.349 |
CYP2c9-sub | 0.824 |
CYP2d6-inh | 0.661 |
CYP2d6-sub | 0.724 |
CYP3a4-inh | 0.106 |
CYP3a4-sub | 0.361 |
CL | 15.029 |
T12 | 0.873 |
hERG | 0.044 |
Ames | 0.076 |
ROA | 0.509 |
SkinSen | 0.804 |
Carcinogencity | 0.358 |
EI | 0.994 |
Respiratory | 0.245 |
NR-Aromatase | 0.008 |
Antiviral | No |
Prediction | 0.907905 |