2-(3-Bromo-4-methoxyphenyl)pyridine

Introduction

CAS No. :	168823-65-2	MDL No. :	MFCD05864835
Formula :	C12H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYSIPJHKCFWZRU-UHFFFAOYSA-N
M.W :	264.12	Pubchem ID :	18782725
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	63.87
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.18
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	3.66
Consensus Log Po/w :	3.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0303 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (Ali) :	-3.32
Solubility :	0.128 mg/ml ; 0.000483 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.00079 mg/ml ; 0.00000299 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.93

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

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