Chemoinformaics analysis of DIDODECYL BENZENE-1,2-DICARBOXYLATE
Molecular Weight | 502.78 | nRot | 24 |
Heavy Atom Molecular Weight | 448.348 | nRig | 18 |
Exact Molecular Weight | 502.402 | nRing | 1 |
Solubility: LogS | -3.405 | nHRing | 0 |
Solubility: LogP | 5.372 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 36 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | 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 | 92.6548 |
nHD | 0 | BPOL | 59.3812 |
QED | 0.769 |
Synth | 4.234 |
Natural Product Likeliness | 2.689 |
NR-PPAR-gamma | 0.941 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.029 |
CACO-2 | -4.756 |
MDCK | 0.0000178 |
BBB | 0.03 |
PPB | 1.00729 |
VDSS | 0.185 |
FU | 0.00881571 |
CYP1A2-inh | 0.132 |
CYP1A2-sub | 0.64 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.851 |
CYP2c9-inh | 0.318 |
CYP2c9-sub | 0.954 |
CYP2d6-inh | 0.549 |
CYP2d6-sub | 0.219 |
CYP3a4-inh | 0.395 |
CYP3a4-sub | 0.525 |
CL | 0.861 |
T12 | 0.271 |
hERG | 0.007 |
Ames | 0.009 |
ROA | 0.915 |
SkinSen | 0.325 |
Carcinogencity | 0.701 |
EI | 0.018 |
Respiratory | 0.384 |
NR-Aromatase | 0.153 |
Antiviral | Yes |
Prediction | 0.802573 |