. 2020 Sep 30;12(10):942. doi: 10.3390/pharmaceutics12100942

Table 1.

Input parameters of SEL and its metabolites.

Parameter	Selegiline		Methamphetamine		Desmethyl Selegiline		Amphetamine
Molecular weight (g/mol) ^#	187.28		149.23		173.25		135.2
Log P	2.7 ^a		2.07 ^b		2.46 ^c		1.8 ^b
Compound type	Monoprotic base		Monoprotic base		Monoprotic base		Monoprotic base
pKa	7.44 ^d		9.9 ^e		9.8 ^c		9.9 ^e
fu	0.1 ^f		0.85 ^e		0.47 *		0.84 ^e
B/P	1.34 ^f		1.487 ^$		1.70 ^$		1.35 ^$
Distribution
Distribution model	Full PBPK		Full PBPK		Minimal PBPK		Minimal PBPK
V_ss (L/Kg)	9.26		7.14		5.37		5.29
Elimination
CL_iv	84.56^g		20 ^h		35.8 *		20 *
CL_R^g	0.46		8.74		0.96		8.04
% Metabolized	1A2		MAP: 4.21		2D6		AMP:40
% Metabolized	1A2 2A6	DMS: 1.64	2D6	OHAMP:60	2A6	AMP: 15
	1A2 2A6	MAP: 3.13	2D6	3A4	2B6	AMP: 45
	2A6 2B6	DMS: 0.77				AMP: 40
	2A6 2B6	MAP: 26.27
	2B6 2C8	DMS: 6.48
	2B6 2C8	DMS:0.10
	2C9	DMS:0.23
	2C18	MAP: 1.22
	2C18 2C19	DMS: 1.05
	2C18 2C19	MAP: 32.70
	2C19 2D6	DMS: 3.58
	2C19 2D6	MAP: 8.37
	2D6 2E1	DMS: 7.20
	2D6 2E1	DMS: 0.69
	3A4	MAP:1.89
	3A4	DMS:0.45

SEL: Selegiline, DMS: Desmethyl selegiline, MAP: Methamphetamine, OHAMP: Hydroxy-amphetamine, AMP: Amphetamine. References: ^# (https://pubchem.ncbi.nlm.nih.gov/). ^a (Farahmand and Maibach 2009). ^b (Rezazadeh, Yamini et al. 2015) ^c (https://chemicalize.com). ^d (Völgyi, Ruiz et al. 2007). ^e (de la Torre, Farré et al. 2004). ^f (US FDA reference). * Optimized. ^$ Predicted. ^g (Azzaro, Ziemniak et al. 2007). ^h (Mendelson, Jones et al. 1995). SEL: NDA:21-336/21-708 Clinical and Biopharmaceutics review, MAP: (Lin, Di Stefano et al. 1997), DMS: optimized.