TABLE 1.

Physicochemical properties of 25–132, 25–143, 25–107, 25–106, and five approved CNS drugs. ^a

Compounds	Mol. Wt	SASA b	Volume c	QPlogPo/w d	QPlogS e	QPlogBB f	PSA g	a N and O h
Droperidol	379.433	678.611	1,203.393	3.5	−4.588	−0.501	76.835	5
Buspirone	385.508	739.384	1,314.466	3.15	−4.268	−0.46	84.278	7
Benperidol	381.449	707.406	1,239.434	3.668	−5.098	−0.476	76.703	5
Amisulpride	369.478	676.461	1,224.803	1.594	−2.804	−0.88	105.738	7
Alfentanil	416.522	721.976	1,350.224	2.155	−1.611	−0.702	96.917	9
25–132	281.357	615.839	1,024.856	3.656	−5.404	−0.714	66.397	4
25–143	315.371	629.363	1,071.982	3.264	−5.032	−0.686	81.561	6
25–107	313.355	599.968	1,021.987	2.968	−4.855	−0.584	83.464	6
25–106	345.397	666.318	1,154.904	3.436	−5.273	−0.754	89.119	7

^aCalculated using QikProp; Schrödinger.

^bTotal solvent accessible surface area (SASA) in square angstroms using a probe with a 1.4 Å radius.

^cTotal solvent-accessible volume in cubic angstroms using a probe with a 1.4 Å radius.

^dOctanol−water logP (QP).

^ePredicted aqueous solubility in mol dm⁻³.

^fPredicted brain/blood partition coefficient.

^gVan der Waals surface area of polar nitrogen and oxygen atoms.

^hNumber of nitrogen and oxygen atoms.