3-Bromo-2,6-dimethylpyridine

Introduction

CAS No. :	3430-31-7	MDL No. :	MFCD00235164
Formula :	C7H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TUJVGHCSNXCAFE-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	603971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.87
TPSA :	12.89 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) :	-5.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.34
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.94
Consensus Log Po/w :	2.37

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.96
Solubility :	0.204 mg/ml ; 0.00109 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.05 mg/ml ; 0.00562 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0415 mg/ml ; 0.000223 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Danger	Class:
Precautionary Statements:	P210-P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P332+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:
Hazard Statements:	H315-H318-H335-H227	Packing Group:
GHS Pictogram:

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