2-(1-Aminoethyl)-5-bromopyridine

Introduction

CAS No. :	871723-90-9	MDL No. :	MFCD17016105
Formula :	C7H9BrN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VKVGAVMRFMGWMB-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	51358483
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.42
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.04 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	11.6 mg/ml ; 0.0575 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.221 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	2735
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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