Chemoinformaics analysis of 4-Ethylcatechol
Molecular Weight | 138.166 | nRot | 1 |
Heavy Atom Molecular Weight | 128.086 | nRig | 6 |
Exact Molecular Weight | 138.068 | nRing | 1 |
Solubility: LogS | -1.228 | nHRing | 0 |
Solubility: LogP | 2.078 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | 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 | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 21.6319 |
nHD | 2 | BPOL | 10.0321 |
QED | 0.579 |
Synth | 1.741 |
Natural Product Likeliness | 0.584 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.013 |
HIA | 0.006 |
CACO-2 | -4.402 |
MDCK | 0.0000233 |
BBB | 0.064 |
PPB | 0.762401 |
VDSS | 0.835 |
FU | 0.18587 |
CYP1A2-inh | 0.8 |
CYP1A2-sub | 0.864 |
CYP2c19-inh | 0.259 |
CYP2c19-sub | 0.12 |
CYP2c9-inh | 0.294 |
CYP2c9-sub | 0.826 |
CYP2d6-inh | 0.672 |
CYP2d6-sub | 0.776 |
CYP3a4-inh | 0.142 |
CYP3a4-sub | 0.246 |
CL | 18.186 |
T12 | 0.905 |
hERG | 0.015 |
Ames | 0.592 |
ROA | 0.683 |
SkinSen | 0.935 |
Carcinogencity | 0.404 |
EI | 0.987 |
Respiratory | 0.362 |
NR-Aromatase | 0.037 |
Antiviral | No |
Prediction | 0.907072 |