. 2014 Mar 6;57(7):3005–3010. doi: 10.1021/jm401963n

Table 2. Physicochemical Properties, Binding to Cell Homogenates, and Brain Drug Binding of the Studied Compound Subset^a.

compd	MW^b	log D_7.4^b	PSA^b	f_u,hom	f_{u,brain predicted}^c	f_u,brain	refs
Negatively Charged at pH 7.4
Chlorpropamide	277	1.38	75.3	1 ± 0.040	1	0.58	^d
Diclofenac	296	1.56	49.3	0.78 ± 0.045	0.054	0.041	^e
Indomethacin	358	0.74	68.5	0.79 ± 0.035	0.055	0.044	^d,^e
Sulfasalazine	398	–0.15	138	0.72 ± 0.12	0.039	0.063	^e
Telmisartan	515	3.62	72.9	0.42 ± 0.011	0.011	0.013	^d
Neutral at pH 7.4
Alprazolam	309	2.62	43.1	1 ± 0.028	1	0.16	^e
Amprenavir	506	1.68	131	0.92 ± 0.046	0.16	0.091	^f
Carbamazepine	236	2.56	46.3	0.97 ± 0.11	0.31	0.18	^d,^f,^g
Diazepam	285	2.88	32.7	0.71 ± 0.050	0.037	0.040	^e,^f,^g
Indinavir	614	3.14	118	0.78 ± 0.016	0.055	0.072	^f
Ketoconazole	531	3.91	69.1	0.39 ± 0.031	0.010	0.012	^f
Loratadine	383	4.56	42.4	0.12 ± 0.0036	0.0022	0.0020	^f
Lovastatin	405	4.49	72.8	0.22 ± 0.024	0.0045	0.0080	^f
Midazolam	326	3.56	30.2	0.66 ± 0.025	0.030	0.022	^e,^f,^g
Nelfinavir	568	4.71	102	0.024 ± 0.0033	0.00039	0.0021	^e,^f
Nicardipine	480	4.82	114	0.095 ± 0.013	0.0017	0.0055	^d
Ondansetron	293	2.05	39.8	0.94 ± 0.019	0.19	0.049	^f
Oxazepam	287	2.18	61.7	0.84 ± 0.024	0.078	0.037	^f
Progesterone	314	3.77	34.1	0.67 ± 0.11	0.031	0.046	^f
Ritonavir	721	4.56	146	0.47 ± 0.013	0.014	0.018	^d,^f
Saquinavir	671	4.16	167	0.17 ± 0.011	0.0032	0.0028	^e,^f
Positively Charged at pH 7.4
Alprenolol	249	0.61	41.5	0.90 ± 0.031	0.12	0.057	^e
Bupivacaine	288	3.67	32.3	0.89 ± 0.068	0.11	0.20	^d
Cimetidine	252	–0.37	88.9	1 ± 0.036	1	0.63	^e,^f
Citalopram	324	1.85	36.3	0.81 ± 0.026	0.064	0.042	^d,^f,^g
Clomipramine	315	3.96	6.48	0.19 ± 0.0083	0.0038	0.0039	^d
Dextromethorphan	271	2.51	12.5	0.82 ± 0.019	0.069	0.20	^f
Haloperidol	376	2.88	40.5	0.52 ± 0.0092	0.017	0.0065	^f,^g
Imipramine	280	3.26	6.48	0.59 ± 0.013	0.022	0.035	^f
Lidocaine	234	1.87	32.3	0.998 ± 0.0085	0.91	0.27	^d
Loperamide	477	4.66	43.8	0.35 ± 0.014	0.0083	0.0094	^e,^f
Metoclopramide	300	0.53	67.6	0.95 ± 0.068	0.25	0.24	^d,^f,^g
Metoprolol	267	0.05	50.7	1.00 ± 0.056	0.88	0.46	^e
Paroxetine	329	1.83	39.7	0.25 ± 0.0085	0.0053	0.0036	^d,^g
Propranolol	259	1.17	41.5	0.70 ± 0.053	0.036	0.020	^e,^g
Ranitidine	314	0.15	86.3	1 ± 0.070	1	0.96	^f
Spiperone	395	2.17	52.7	0.66 ± 0.014	0.030	0.037	^f
Talinolol	364	1.57	82.6	0.85 ± 0.022	0.083	0.14	^d
Thioridazine	371	4.3	6.48	0.049 ± 0.0087	0.00082	0.00067	^e
Trimipramine	294	3.59	6.48	0.40 ± 0.016	0.010	0.0070	^f
Verapamil	455	3.86	64	0.73 ± 0.019	0.041	0.041	^e,^f
Zwitterionic at pH 7.4
Cerivastatin	460	2.15	99.9	0.55 ± 0.0094	0.019	0.048	^f
Fexofenadine	502	3	81	0.78 ± 0.029	0.054	0.078	^f
Mitoxantrone	444	–0.93	163	0.13 ± 0.019	0.0024	0.0046	^e
Rifampicin	823	2.93	217	0.62 ± 0.083	0.025	0.13	^e
Sparfloxacin	392	–0.76	101	0.88 ± 0.068	0.10	0.26	^f

Experimental data (f_u,hom) are presented as mean ± SD.

Calculated using ADMET Predictor (Simulations Plus, Lancaster, CA).

Predicted from f_u,hom using eq 2

Ref (11).

Ref (7).

Ref (12).

Ref (13).

Table 2. Physicochemical Properties, Binding to Cell Homogenates, and Brain Drug Binding of the Studied Compound Subseta.

Table 2. Physicochemical Properties, Binding to Cell Homogenates, and Brain Drug Binding of the Studied Compound Subset^a.