Chemoinformaics analysis of DODECYL OCTANOATE
Molecular Weight | 312.538 | nRot | 17 |
Heavy Atom Molecular Weight | 272.218 | nRig | 1 |
Exact Molecular Weight | 312.303 | nRing | 0 |
Solubility: LogS | -7.026 | nHRing | 0 |
Solubility: LogP | 8.316 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | 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 | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 61.6757 |
nHD | 0 | BPOL | 42.7323 |
QED | 0.218 |
Synth | 1.85 |
Natural Product Likeliness | 0.177 |
NR-PPAR-gamma | 0.064 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.002 |
CACO-2 | -4.853 |
MDCK | 0.0000137 |
BBB | 0.084 |
PPB | 0.972548 |
VDSS | 2.445 |
FU | 0.0154827 |
CYP1A2-inh | 0.316 |
CYP1A2-sub | 0.181 |
CYP2c19-inh | 0.42 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.924 |
CYP2d6-inh | 0.237 |
CYP2d6-sub | 0.039 |
CYP3a4-inh | 0.338 |
CYP3a4-sub | 0.054 |
CL | 5.818 |
T12 | 0.178 |
hERG | 0.362 |
Ames | 0.004 |
ROA | 0.033 |
SkinSen | 0.959 |
Carcinogencity | 0.056 |
EI | 0.97 |
Respiratory | 0.87 |
NR-Aromatase | 0.097 |
Antiviral | No |
Prediction | 0.543826 |