Chemoinformaics analysis of Dodecatrienoic acid
Molecular Weight | 194.274 | nRot | 7 |
Heavy Atom Molecular Weight | 176.13 | nRig | 4 |
Exact Molecular Weight | 194.131 | nRing | 0 |
Solubility: LogS | -3.273 | nHRing | 0 |
Solubility: LogP | 2.612 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 32 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 12 | 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 | 1 | APOL | 33.6463 |
nHD | 1 | BPOL | 18.9257 |
QED | 0.383 |
Synth | 2.62 |
Natural Product Likeliness | 1.886 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -4.777 |
MDCK | 0.0000213 |
BBB | 0.061 |
PPB | 0.834873 |
VDSS | 0.348 |
FU | 0.122769 |
CYP1A2-inh | 0.271 |
CYP1A2-sub | 0.163 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.061 |
CYP2c9-inh | 0.316 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.698 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.034 |
CYP3a4-sub | 0.057 |
CL | 1.235 |
T12 | 0.587 |
hERG | 0.019 |
Ames | 0.043 |
ROA | 0.02 |
SkinSen | 0.937 |
Carcinogencity | 0.293 |
EI | 0.993 |
Respiratory | 0.961 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.657694 |