Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid, mono(2-ethylhexyl) ester
Molecular Weight | 278.348 | nRot | 8 |
Heavy Atom Molecular Weight | 256.172 | nRig | 8 |
Exact Molecular Weight | 278.152 | nRing | 1 |
Solubility: LogS | -3.733 | nHRing | 0 |
Solubility: LogP | 4.315 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 44.5974 |
nHD | 1 | BPOL | 25.5426 |
QED | 0.735 |
Synth | 2.383 |
Natural Product Likeliness | 0.223 |
NR-PPAR-gamma | 0.828 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.003 |
HIA | 0.003 |
CACO-2 | -4.632 |
MDCK | 0.0000245 |
BBB | 0.211 |
PPB | 0.961913 |
VDSS | 0.22 |
FU | 0.0201668 |
CYP1A2-inh | 0.358 |
CYP1A2-sub | 0.435 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.074 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.128 |
CYP2d6-inh | 0.295 |
CYP2d6-sub | 0.099 |
CYP3a4-inh | 0.083 |
CYP3a4-sub | 0.076 |
CL | 2.689 |
T12 | 0.72 |
hERG | 0.287 |
Ames | 0.004 |
ROA | 0.006 |
SkinSen | 0.174 |
Carcinogencity | 0.172 |
EI | 0.983 |
Respiratory | 0.539 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.773894 |