Chemoinformaics analysis of 4-Ethylbenzoicacid
Molecular Weight | 150.177 | nRot | 2 |
Heavy Atom Molecular Weight | 140.097 | nRig | 7 |
Exact Molecular Weight | 150.068 | nRing | 1 |
Solubility: LogS | -3.162 | nHRing | 0 |
Solubility: LogP | 2.826 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 21 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | 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 | 9 | 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 | 1 | APOL | 23.3019 |
nHD | 1 | BPOL | 10.9001 |
QED | 0.699 |
Synth | 1.271 |
Natural Product Likeliness | -0.439 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.005 |
CACO-2 | -4.611 |
MDCK | 0.0000205 |
BBB | 0.295 |
PPB | 0.825192 |
VDSS | 0.189 |
FU | 0.120059 |
CYP1A2-inh | 0.122 |
CYP1A2-sub | 0.234 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.116 |
CYP2c9-sub | 0.113 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.09 |
CYP3a4-inh | 0.032 |
CYP3a4-sub | 0.129 |
CL | 1.927 |
T12 | 0.886 |
hERG | 0.108 |
Ames | 0.006 |
ROA | 0.382 |
SkinSen | 0.107 |
Carcinogencity | 0.035 |
EI | 0.99 |
Respiratory | 0.083 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.887349 |