Chemoinformaics analysis of 10,20-Dihydroxyeicosanoic acid
Molecular Weight | 344.536 | nRot | 19 |
Heavy Atom Molecular Weight | 304.216 | nRig | 1 |
Exact Molecular Weight | 344.293 | nRing | 0 |
Solubility: LogS | -3.824 | nHRing | 0 |
Solubility: LogP | 4.993 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 64 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | 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 | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 63.2797 |
nHD | 3 | BPOL | 40.9963 |
QED | 0.286 |
Synth | 2.553 |
Natural Product Likeliness | 0.798 |
NR-PPAR-gamma | 0.982 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0.01 |
HIA | 0.038 |
CACO-2 | -5.318 |
MDCK | 0.0000392 |
BBB | 0.105 |
PPB | 0.964311 |
VDSS | 0.619 |
FU | 0.0149341 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.168 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.114 |
CYP2c9-sub | 0.983 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.045 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.011 |
CL | 5.851 |
T12 | 0.743 |
hERG | 0.057 |
Ames | 0.004 |
ROA | 0.003 |
SkinSen | 0.938 |
Carcinogencity | 0.076 |
EI | 0.953 |
Respiratory | 0.175 |
NR-Aromatase | 0.319 |
Antiviral | Yes |
Prediction | 0.636871 |