Chemoinformaics analysis of 1,2-Benzenedicarboxylic acid, butyl octyl ester
Molecular Weight | 334.456 | nRot | 12 |
Heavy Atom Molecular Weight | 304.216 | nRig | 8 |
Exact Molecular Weight | 334.214 | nRing | 1 |
Solubility: LogS | -6.513 | nHRing | 0 |
Solubility: LogP | 6.224 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | 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 | 4 | APOL | 56.6118 |
nHD | 0 | BPOL | 35.3042 |
QED | 0.391 |
Synth | 1.865 |
Natural Product Likeliness | -0.115 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.954 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.673 |
MDCK | 0.0000245 |
BBB | 0.027 |
PPB | 0.97884 |
VDSS | 1.367 |
FU | 0.016078 |
CYP1A2-inh | 0.735 |
CYP1A2-sub | 0.205 |
CYP2c19-inh | 0.782 |
CYP2c19-sub | 0.058 |
CYP2c9-inh | 0.407 |
CYP2c9-sub | 0.711 |
CYP2d6-inh | 0.564 |
CYP2d6-sub | 0.073 |
CYP3a4-inh | 0.527 |
CYP3a4-sub | 0.079 |
CL | 10.377 |
T12 | 0.123 |
hERG | 0.233 |
Ames | 0.005 |
ROA | 0.002 |
SkinSen | 0.912 |
Carcinogencity | 0.242 |
EI | 0.987 |
Respiratory | 0.041 |
NR-Aromatase | 0.14 |
Antiviral | Yes |
Prediction | 0.733721 |