4-(2-Bromoethyl)pyridine hydrobromide

Introduction

CAS No. :	120277-01-2	MDL No. :	MFCD12031796
Formula :	C7H9Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSZGISUYWRVVJL-UHFFFAOYSA-N
M.W :	266.96	Pubchem ID :	21996252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.92
TPSA :	12.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	2.98
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	2.68
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.109 mg/ml ; 0.000409 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	1.0 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0549 mg/ml ; 0.000206 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.68

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H302-H335-H314	Packing Group:	Ⅱ
GHS Pictogram:

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