Chemoinformaics analysis of 9,10,13-TRIHYDROXYOCTADEC-TRANS-11-ENOIC-ACID
Molecular Weight | 332.481 | nRot | 17 |
Heavy Atom Molecular Weight | 296.193 | nRig | 1 |
Exact Molecular Weight | 332.256 | nRing | 0 |
Solubility: LogS | -3.12 | nHRing | 0 |
Solubility: LogP | 2.914 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 58.0745 |
nHD | 4 | BPOL | 36.9835 |
QED | 0.307 |
Synth | 2.942 |
Natural Product Likeliness | 0.897 |
NR-PPAR-gamma | 0.943 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.05 |
Pgp-sub | 0.004 |
HIA | 0.314 |
CACO-2 | -5.376 |
MDCK | 0.0000482 |
BBB | 0.303 |
PPB | 0.928371 |
VDSS | 0.522 |
FU | 0.0302615 |
CYP1A2-inh | 0.051 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.011 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.021 |
CYP2c9-sub | 0.974 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.062 |
CYP3a4-inh | 0.004 |
CYP3a4-sub | 0.011 |
CL | 6.113 |
T12 | 0.846 |
hERG | 0.05 |
Ames | 0.009 |
ROA | 0.005 |
SkinSen | 0.473 |
Carcinogencity | 0.055 |
EI | 0.379 |
Respiratory | 0.058 |
NR-Aromatase | 0.416 |
Antiviral | Yes |
Prediction | 0.72015 |