Chemoinformaics analysis of Dioctyl phthalate
Molecular Weight | 390.564 | nRot | 16 |
Heavy Atom Molecular Weight | 352.26 | nRig | 8 |
Exact Molecular Weight | 390.277 | nRing | 1 |
Solubility: LogS | -7.075 | nHRing | 0 |
Solubility: LogP | 7.988 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 24 | 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 | 68.6261 |
nHD | 0 | BPOL | 43.3299 |
QED | 0.232 |
Synth | 1.954 |
Natural Product Likeliness | -0.078 |
NR-PPAR-gamma | 0.022 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.889 |
Pgp-sub | 0.001 |
HIA | 0.001 |
CACO-2 | -4.843 |
MDCK | 0.0000169 |
BBB | 0.019 |
PPB | 0.984569 |
VDSS | 2.03 |
FU | 0.0132877 |
CYP1A2-inh | 0.213 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.579 |
CYP2c19-sub | 0.051 |
CYP2c9-inh | 0.151 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.491 |
CYP2d6-sub | 0.048 |
CYP3a4-inh | 0.418 |
CYP3a4-sub | 0.053 |
CL | 7.99 |
T12 | 0.054 |
hERG | 0.254 |
Ames | 0.004 |
ROA | 0.002 |
SkinSen | 0.948 |
Carcinogencity | 0.237 |
EI | 0.987 |
Respiratory | 0.053 |
NR-Aromatase | 0.171 |
Antiviral | Yes |
Prediction | 0.732705 |