Chemoinformaics analysis of OCTADECATETRAENOIC-ACID
Molecular Weight | 276.42 | nRot | 12 |
Heavy Atom Molecular Weight | 248.196 | nRig | 5 |
Exact Molecular Weight | 276.209 | nRing | 0 |
Solubility: LogS | -4.553 | nHRing | 0 |
Solubility: LogP | 6.138 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | 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 | 50.3342 |
nHD | 1 | BPOL | 28.9578 |
QED | 0.293 |
Synth | 2.668 |
Natural Product Likeliness | 1.374 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.041 |
HIA | 0.007 |
CACO-2 | -4.785 |
MDCK | 0.0000231 |
BBB | 0.652 |
PPB | 0.982795 |
VDSS | 0.561 |
FU | 0.0163702 |
CYP1A2-inh | 0.136 |
CYP1A2-sub | 0.58 |
CYP2c19-inh | 0.048 |
CYP2c19-sub | 0.498 |
CYP2c9-inh | 0.159 |
CYP2c9-sub | 0.835 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.348 |
CYP3a4-inh | 0.01 |
CYP3a4-sub | 0.115 |
CL | 0.752 |
T12 | 0.394 |
hERG | 0.227 |
Ames | 0.688 |
ROA | 0.804 |
SkinSen | 0.99 |
Carcinogencity | 0.208 |
EI | 0.967 |
Respiratory | 0.807 |
NR-Aromatase | 0.442 |
Antiviral | Yes |
Prediction | 0.610185 |