N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine hydrochloride

Introduction

CAS No. :	40616-75-9	MDL No. :	MFCD00043241
Formula :	C11H16BrCl2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NDDRNRRNYOULND-UHFFFAOYSA-N
M.W :	313.06	Pubchem ID :	11957497
Synonyms :	Neurotoxin DSP 4 hydrochloride;Neurotoxin DSP 4 (hydrochloride);DSP-4;DSP-4 hydrochloride	Chemical Name :	N-(2-Bromobenzyl)-2-chloro-N-ethylethanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.99
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.21
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0125 mg/ml ; 0.0000399 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.99
Solubility :	0.0322 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.21
Solubility :	0.00195 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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