Chemoinformaics analysis of OCTADECA-2,9,12-TRIENOIC-ACID
Molecular Weight | 276.42 | nRot | 12 |
Heavy Atom Molecular Weight | 248.196 | nRig | 5 |
Exact Molecular Weight | 276.209 | nRing | 0 |
Solubility: LogS | -4.677 | nHRing | 0 |
Solubility: LogP | 5.774 | 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 | 0.381 |
Synth | 2.847 |
Natural Product Likeliness | 1.305 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -4.586 |
MDCK | 0.00000754 |
BBB | 0.384 |
PPB | 0.940852 |
VDSS | 0.653 |
FU | 0.0386242 |
CYP1A2-inh | 0.073 |
CYP1A2-sub | 0.135 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.148 |
CYP3a4-inh | 0.18 |
CYP3a4-sub | 0.028 |
CL | 7.953 |
T12 | 0.764 |
hERG | 0 |
Ames | 0.585 |
ROA | 0.002 |
SkinSen | 0.972 |
Carcinogencity | 0.089 |
EI | 0.985 |
Respiratory | 0.684 |
NR-Aromatase | 0.019 |
Antiviral | Yes |
Prediction | 0.601935 |