4-Bromo-2-(2-methoxyethoxy)pyridine

Introduction

CAS No. :	1289131-55-0	MDL No. :	MFCD22576266
Formula :	C8H10BrNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDYQLUMBDMESTQ-UHFFFAOYSA-N
M.W :	232.08	Pubchem ID :	71303271
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.13
TPSA :	31.35 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	1.08
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.812 mg/ml ; 0.0035 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.47 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.56
Solubility :	0.0636 mg/ml ; 0.000274 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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