Chemoinformaics analysis of (2E,9E)-OCTADECA-2,9-DIENOIC ACID
Molecular Weight | 280.452 | nRot | 14 |
Heavy Atom Molecular Weight | 248.196 | nRig | 1 |
Exact Molecular Weight | 280.24 | nRing | 0 |
Solubility: LogS | 0.691 | nHRing | 0 |
Solubility: LogP | -0.116 | 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 | 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 | 32 | 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 | 53.0014 |
nHD | 1 | BPOL | 32.9706 |
QED | 0.546 |
Synth | 3.087 |
Natural Product Likeliness | 0.621 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.028 |
HIA | 0.006 |
CACO-2 | -4.241 |
MDCK | 0.0000219 |
BBB | 0.62 |
PPB | 0.280721 |
VDSS | 0.712 |
FU | 0.764659 |
CYP1A2-inh | 0.032 |
CYP1A2-sub | 0.298 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.451 |
CYP2c9-inh | 0.004 |
CYP2c9-sub | 0.305 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.329 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.171 |
CL | 5.122 |
T12 | 0.877 |
hERG | 0.018 |
Ames | 0.046 |
ROA | 0.029 |
SkinSen | 0.117 |
Carcinogencity | 0.023 |
EI | 0.902 |
Respiratory | 0.049 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.571581 |