4-(Bromomethyl)-2-chloropyridine hydrobromide

Introduction

CAS No. :	32938-48-0	MDL No. :	MFCD28144974
Formula :	C6H6Br2ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KNSPYHSMERJTMS-UHFFFAOYSA-N
M.W :	287.38	Pubchem ID :	86280428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.12
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) :	-5.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	3.44
Log Po/w (MLOGP) :	2.37
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.1
Solubility :	0.0226 mg/ml ; 0.0000787 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.29
Solubility :	0.148 mg/ml ; 0.000515 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0358 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.97

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#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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