Chemoinformaics analysis of 4-Ethoxybenzoic acid
Molecular Weight | 166.176 | nRot | 3 |
Heavy Atom Molecular Weight | 156.096 | nRig | 7 |
Exact Molecular Weight | 166.063 | nRing | 1 |
Solubility: LogS | -2.757 | nHRing | 0 |
Solubility: LogP | 2.524 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 22 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 24.1039 |
nHD | 1 | BPOL | 12.6361 |
QED | 0.744 |
Synth | 1.273 |
Natural Product Likeliness | -0.653 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.782 |
MDCK | 0.0000147 |
BBB | 0.46 |
PPB | 0.845066 |
VDSS | 0.195 |
FU | 0.116938 |
CYP1A2-inh | 0.159 |
CYP1A2-sub | 0.127 |
CYP2c19-inh | 0.089 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.038 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.108 |
CYP3a4-inh | 0.03 |
CYP3a4-sub | 0.118 |
CL | 3.126 |
T12 | 0.875 |
hERG | 0.131 |
Ames | 0.009 |
ROA | 0.074 |
SkinSen | 0.067 |
Carcinogencity | 0.114 |
EI | 0.979 |
Respiratory | 0.05 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.880056 |