6-Bromo-N,N-dimethylpyridin-2-amine

Introduction

CAS No. :	112575-13-0	MDL No. :	MFCD09878970
Formula :	C7H9BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MIOQBSPUPLFYHC-UHFFFAOYSA-N
M.W :	201.06	Pubchem ID :	14006062
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.14
TPSA :	16.13 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.04
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	1.56
Consensus Log Po/w :	1.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.235 mg/ml ; 0.00117 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	0.99 mg/ml ; 0.00492 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.204 mg/ml ; 0.00102 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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