Metabolite |
a#stars |
bCNS |
cMW (Da) |
dSASA |
eFOSA |
fFISA |
gvolume |
hHBD |
iHBA |
jlog P |
klog S |
1 | 0 | -1 | 286.3 | 506.7 | 157.9 | 145.1 | 880.6 | 2 | 5 | 1.9 | -3.3 |
2 | 0 | -2 | 286.3 | 548.9 | 110.0 | 181.5 | 920.6 | 2 | 4 | 2.3 | -3.4 |
3 | 0 | -2 | 270.2 | 491.3 | 0 | 200.4 | 827.7 | 2 | 4 | 1.7 | -3.4 |
4 | 1 | -2 | 448.4 | 734.5 | 249.3 | 263.0 | 1311.1 | 5 | 13 | 0.4 | -3.1 |
5 | 0 | -2 | 448.4 | 683.4 | 261.7 | 245.6 | 1264.2 | 5 | 14 | -0.1 | -3.0 |
6 | 1 | -1 | 304.5 | 523.0 | 419.7 | 77.8 | 1007.6 | 1 | 2 | 4.8 | -4.9 |
12 | 0 | -2 | 284.3 | 504.1 | 26.4 | 215.2 | 856.2 | 3 | 4 | 1.5 | -3.2 |
13 | 5 | -2 | 516.5 | 839.4 | 183.4 |
*386.8 | 1495.9 |
*7 | 11 | 1.1 | -4.5 |
Metabolite |
llogHERG |
mCaco-2 |
nlog BB |
oMDCK |
plog Kp
|
q#metab |
rlog KHSA
|
sPHOA |
tRo5 |
uRo3 |
vPSA |
1 | -4.49 | 417.0 | -0.9 | 192.2 | -3.2 | 5 | -0.06 | 84.7 | 0 | 0 | 83.4 |
2 | -5.45 | 188.1 | -1.7 | 81.3 | -3.2 | 4 | -0.04 | 80.9 | 0 | 0 | 93.5 |
3 | -5.06 | 124.7 | -1.4 | 52.1 | -3.9 | 3 | -0.01 | 74.4 | 0 | 0 | 101.0 |
4 |
*-6.01 | 31.8 | -3.1 | 11.9 | -4.2 | 7 | -0.79 | 43.2 | 1 | 1 | 168.1 |
5 | -5.17 | 46.5 | -2.4 | 17.9 | -4.6 | 8 | -0.71 | 56.4 | 0 | 1 | 162.1 |
6 | -0.99 | 459.4 | -0.1 | 271.4 | -2.8 | 2 | 0.79 |
*100 | 0 | 0 | 42.7 |
12 | -4.97 | 90.3 | -1.6 | 36.8 | -4.2 | 5 | -0.10 | 70.5 | 0 | 0 | 109.1 |
13 | -4.99 |
*0.5 |
*-4.9 |
*0.2 | -6.3 | 6 | -0.63 | 0 | 3 | 1 | 235.6 |
-
*Property which falls outside the recommended range for 95 % of known drugs; aNumber of computed properties which fall outside the required range for 95 % of known drugs (recommended range 0 to 5); b Activity in the central nervous system in the scale −2 (inactive) to +2 (active); cMolar weight (range for 95 % of drugs: 130–725 Da); dThe solvent accessible surface area (recommended range 300.0 to 1000.0 Å2); eThe hydrophobic component of the solvent accessible surface area (recommended range 0.0 to 750.0 Å2); fThe hydrophilic component of the solvent accessible surface area (recommended range 7.0 to 330.0 Å2); gTotal volume of molecule enclosed by solvent-accessible molecular surface, in Å3 (probe radius 1.4 Å) (range for 95 % of drugs: 500 to 2000 Å3); hNumber of hydrogen bonds donated by the molecule (range for 95 % of drugs: 0 to 6); iNumber of hydrogen bonds accepted by the molecule (range for 95 % of drugs: 2–20); jLogarithm of partitioning coefficient between n-octanol and water phases (range for 95 % of drugs: −2 to 6.5); kThe predicted aqueous solubility, with S in mol/dm3 (range for 95 % of drugs: −6.5 to 0.5); lPredicted IC50 value for blockage of HERG K+ channels (concern < −5); mPredicted apparent Caco-2 cell membrane permeability in Boehringer–Ingelheim scale, in nm/s (range for 95 % of drugs: < 5 low, > 500 high); nLogarithm of predicted blood/brain barrier partition coefficient (range for 95 % of drugs: −3.0 to 1.0); oThe predicted apparent MDCK permeability in nm/s (<25 poor, > 500 great); pThe predicted skin permeability (range for 95 % of drugs: −8.0 to −1.0); qNumber of likely metabolic reactions (range for 95 % of drugs: 1–8); rLogarithm of predicted binding constant to human serum albumin (range for 95 % of drugs: −1.5 to 1.5); sThe predicted percentage human oral absorption (>80 % high, < 25 % poor); tNumber of violations of Lipinski’s ‘Rule of Five’ (Recommended maximum 4); uNumber of violations of Jorgensen’s ‘Rule of Three’ (Recommended maximum 3); vVan der Waals surface area of polar nitrogen and oxygen atoms (range for 95 % of drugs: 7.0 to 200.0 Å2)
