Table 2 Predicted blood–brain barrier partition coefficients
From: Using water–solvent systems to estimate in vivo blood–tissue partition coefficients
Compound | E | S | A | B | V | log BB Eq. (2) | log Pmcy | log BB Eq. (4) |
|---|---|---|---|---|---|---|---|---|
Water | 0.00 | 0.45 | 0.82 | 0.35 | 0.167 | −0.38 | −4.01 | −0.17 |
Ethanol | 0.25 | 0.42 | 0.37 | 0.48 | 0.449 | 0.07 | −1.78 | 0.20 |
1-Propanol | 0.24 | 0.42 | 0.37 | 0.48 | 0.590 | 0.16 | −1.05 | 0.33 |
Acetone | 0.18 | 0.70 | 0.04 | 0.49 | 0.547 | 0.15 | −0.90 | 0.35 |
t-Butanol | 0.18 | 0.30 | 0.31 | 0.60 | 0.731 | 0.26 | −0.56 | 0.41 |
2-Methyl-1-propanol | 0.22 | 0.39 | 0.37 | 0.48 | 0.731 | 0.26 | −0.41 | 0.44 |
1-Butanol | 0.22 | 0.42 | 0.37 | 0.48 | 0.731 | 0.24 | −0.40 | 0.44 |
Neon | 0.00 | 0.00 | 0.00 | 0.00 | 0.085 | 0.60 | 0.60 | 0.61 |
Argon | 0.00 | 0.00 | 0.00 | 0.00 | 0.190 | 0.67 | 1.02 | 0.68 |
Nitrogen | 0.00 | 0.00 | 0.00 | 0.00 | 0.222 | 0.69 | 1.06 | 0.68 |
Krypton | 0.00 | 0.00 | 0.00 | 0.00 | 0.246 | 0.70 | 1.25 | 0.72 |
Methane | 0.00 | 0.00 | 0.00 | 0.00 | 0.250 | 0.71 | 1.34 | 0.73 |
Xenon | 0.00 | 0.00 | 0.00 | 0.00 | 0.329 | 0.76 | 1.61 | 0.78 |
Sulphur Hexafluoride | –0.60 | –0.20 | 0.00 | 0.00 | 0.464 | 0.83 | 2.36 | 0.90 |
Benzene | 0.61 | 0.52 | 0.00 | 0.14 | 0.716 | 0.73 | 2.38 | 0.91 |
Toluene | 0.60 | 0.52 | 0.00 | 0.14 | 0.857 | 0.81 | 2.90 | 1.00 |
Ethylbenzene | 0.61 | 0.51 | 0.00 | 0.15 | 0.998 | 0.91 | 3.44 | 1.09 |
Cyclohexane | 0.31 | 0.10 | 0.00 | 0.00 | 0.845 | 1.09 | 4.07 | 1.19 |
Methylcyclohexane | 0.24 | 0.06 | 0.00 | 0.00 | 0.986 | 1.19 | 4.75 | 1.31 |
Styrene | 0.85 | 0.65 | 0.00 | 0.16 | 0.955 | 0.84 | 5.15 | 1.38 |