Chemoinformaics analysis of 11-Phenoxyundecanoic acid
Molecular Weight | 278.392 | nRot | 12 |
Heavy Atom Molecular Weight | 252.184 | nRig | 2 |
Exact Molecular Weight | 278.188 | nRing | 1 |
Solubility: LogS | -3.211 | nHRing | 0 |
Solubility: LogP | 3.802 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 46 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 48.1326 |
nHD | 1 | BPOL | 28.6874 |
QED | 0.449 |
Synth | 2.825 |
Natural Product Likeliness | 1.427 |
NR-PPAR-gamma | 0.99 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.005 |
HIA | 0.003 |
CACO-2 | -4.305 |
MDCK | 0.0000306 |
BBB | 0.986 |
PPB | 0.915769 |
VDSS | 0.785 |
FU | 0.0704913 |
CYP1A2-inh | 0.256 |
CYP1A2-sub | 0.56 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.697 |
CYP2c9-inh | 0.187 |
CYP2c9-sub | 0.939 |
CYP2d6-inh | 0.072 |
CYP2d6-sub | 0.389 |
CYP3a4-inh | 0.224 |
CYP3a4-sub | 0.212 |
CL | 8.058 |
T12 | 0.557 |
hERG | 0.004 |
Ames | 0.007 |
ROA | 0.021 |
SkinSen | 0.935 |
Carcinogencity | 0.376 |
EI | 0.983 |
Respiratory | 0.714 |
NR-Aromatase | 0.121 |
Antiviral | Yes |
Prediction | 0.757429 |