Chemoinformaics analysis of 4-ethoxy-
Molecular Weight | 236.315 | nRot | 6 |
Heavy Atom Molecular Weight | 216.155 | nRig | 7 |
Exact Molecular Weight | 236.152 | nRing | 1 |
Solubility: LogS | -3.577 | nHRing | 0 |
Solubility: LogP | 3.632 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 38.8499 |
nHD | 1 | BPOL | 24.1061 |
QED | 0.469 |
Synth | 2.726 |
Natural Product Likeliness | -0.885 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.712 |
HIA | 0.003 |
CACO-2 | -4.497 |
MDCK | 0.0000187 |
BBB | 0.944 |
PPB | 0.881764 |
VDSS | 2.854 |
FU | 0.159192 |
CYP1A2-inh | 0.857 |
CYP1A2-sub | 0.95 |
CYP2c19-inh | 0.728 |
CYP2c19-sub | 0.822 |
CYP2c9-inh | 0.481 |
CYP2c9-sub | 0.492 |
CYP2d6-inh | 0.438 |
CYP2d6-sub | 0.889 |
CYP3a4-inh | 0.647 |
CYP3a4-sub | 0.687 |
CL | 2.671 |
T12 | 0.257 |
hERG | 0.059 |
Ames | 0.217 |
ROA | 0.016 |
SkinSen | 0.161 |
Carcinogencity | 0.541 |
EI | 0.207 |
Respiratory | 0.227 |
NR-Aromatase | 0.174 |
Antiviral | Yes |
Prediction | 0.666717 |