Chemoinformaics analysis of DEHP
Molecular Weight | 390.564 | nRot | 14 |
Heavy Atom Molecular Weight | 352.26 | nRig | 8 |
Exact Molecular Weight | 390.277 | nRing | 1 |
Solubility: LogS | -5.291 | nHRing | 0 |
Solubility: LogP | 7.337 | 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 | 0.343 |
Synth | 3.007 |
Natural Product Likeliness | 0.091 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.003 |
HIA | 0.001 |
CACO-2 | -4.694 |
MDCK | 0.0000162 |
BBB | 0.015 |
PPB | 0.996151 |
VDSS | 1.427 |
FU | 0.0110756 |
CYP1A2-inh | 0.208 |
CYP1A2-sub | 0.305 |
CYP2c19-inh | 0.749 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.277 |
CYP2c9-sub | 0.161 |
CYP2d6-inh | 0.788 |
CYP2d6-sub | 0.12 |
CYP3a4-inh | 0.733 |
CYP3a4-sub | 0.106 |
CL | 6.965 |
T12 | 0.13 |
hERG | 0.204 |
Ames | 0.004 |
ROA | 0.002 |
SkinSen | 0.943 |
Carcinogencity | 0.557 |
EI | 0.968 |
Respiratory | 0.105 |
NR-Aromatase | 0.032 |
Antiviral | Yes |
Prediction | 0.558296 |