Chemoinformaics analysis of 5,6-dehydroarachidonic acid
Molecular Weight | 302.458 | nRot | 12 |
Heavy Atom Molecular Weight | 272.218 | nRig | 5 |
Exact Molecular Weight | 302.225 | nRing | 0 |
Solubility: LogS | -5.19 | nHRing | 0 |
Solubility: LogP | 5.819 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | 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 | 30 | 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 | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.287 |
Synth | 3.03 |
Natural Product Likeliness | 1.807 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.023 |
CACO-2 | -4.582 |
MDCK | 0.0000104 |
BBB | 0.331 |
PPB | 0.970196 |
VDSS | 0.79 |
FU | 0.00861857 |
CYP1A2-inh | 0.569 |
CYP1A2-sub | 0.155 |
CYP2c19-inh | 0.512 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.809 |
CYP2c9-sub | 0.99 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.362 |
CYP3a4-sub | 0.024 |
CL | 6.947 |
T12 | 0.729 |
hERG | 0.001 |
Ames | 0.061 |
ROA | 0.003 |
SkinSen | 0.974 |
Carcinogencity | 0.238 |
EI | 0.987 |
Respiratory | 0.745 |
NR-Aromatase | 0.095 |
Antiviral | No |
Prediction | 0.548853 |