Chemoinformaics analysis of (E)-DOCOS-2-ENOIC ACID
Molecular Weight | 338.576 | nRot | 19 |
Heavy Atom Molecular Weight | 296.24 | nRig | 24 |
Exact Molecular Weight | 338.318 | nRing | 0 |
Solubility: LogS | -3.726 | nHRing | 0 |
Solubility: LogP | 2.31 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 66 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | 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 | 66.3493 |
nHD | 1 | BPOL | 43.0027 |
QED | 0.566 |
Synth | 4.897 |
Natural Product Likeliness | 2.122 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.951 |
Pgp-sub | 0.984 |
HIA | 0.918 |
CACO-2 | -5.084 |
MDCK | 0.0000556 |
BBB | 0.962 |
PPB | 0.663091 |
VDSS | 1.922 |
FU | 0.376115 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.956 |
CYP2c19-inh | 0.043 |
CYP2c19-sub | 0.929 |
CYP2c9-inh | 0.018 |
CYP2c9-sub | 0.238 |
CYP2d6-inh | 0.932 |
CYP2d6-sub | 0.901 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.526 |
CL | 3.24 |
T12 | 0.052 |
hERG | 0.207 |
Ames | 0.037 |
ROA | 0.98 |
SkinSen | 0.04 |
Carcinogencity | 0.769 |
EI | 0.013 |
Respiratory | 0.979 |
NR-Aromatase | 0.603 |
Antiviral | No |
Prediction | 0.575712 |