Calculated molecular descriptors for prediction of ADME properties for each compound. Recommended values or range for 95% of known drugs is shown in parenthesis.

Comp.	amol_MW	bQP log Po/w	cHBD	dHBA	e% Human oral absorption	fPSA	gQp log S	hQPPCaco	i#Metab	jQp log BB	kQPPMDCK
2	164.204	1.443	1	2.75	89.394	50.125	−2.193	1040.346	2	−0.396	516.318
8	318.387	2.1	0	6.5	92.748	68.778	−2.742	975.826	2	−0.615	490.424
9	318.387	2.216	0	6.5	94.321	68.77	−2.952	1095.291	2	−0.591	555.56
10A	180.264	2.351	0.8	2.5	100	28.102	−2.794	3286.638	2	0.207	4437.612
10B	180.264	2.4	1	2.25	100	29.939	−2.881	3010.296	2	0.168	3962.203
11A	180.264	2.36	0.8	2.5	100	28.166	−2.843	3222.618	2	0.195	4334.35
11B	180.264	2.398	1	2.25	100	30.01	−2.884	2998.094	2	0.166	3935.7

^aMolar weight in Daltons (130–725).

^bLogarithm of partitioning coefficient between n-octanol and water phases (range for 95% of drugs: −2 to 6).

^cNumber of hydrogen bonds donors (0–6).

^dNumber of hydrogen bond acceptors (2–20).

^ePredicted human oral absorption on a 0–100% scale, based on a multiple linear regression model (<25% low, >80% high).

^fPolar surface area (7–200).

^gPredicted aqueous solubility, log S. S in mol dm⁻³ (−6.5 to 0.5).

^hPredicted apparent Caco-2 cell permeability in nm s⁻¹ as a model for the gut-blood barrier (<25 poor, >500 excellent).

ⁱNumber of possible metabolic reactions (2–8).

^jPredicted brain/blood partition coefficient (−3 to 1.2).

^kPredicted apparent MDCK cell permeability in nm s⁻¹ as a mimic for blood/brain barrier (<25 poor, >500 excellent). Qikrop predictions are for non-active transport.