2-Bromo-6-ethylpyridine

Introduction

CAS No. :	83004-13-1	MDL No. :	MFCD11869660
Formula :	C7H8BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	TYOSQEKDQKYBLX-UHFFFAOYSA-N
M.W :	186.05	Pubchem ID :	12954800
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
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 :	41.71
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.41
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.139 mg/ml ; 0.000744 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.432 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0398 mg/ml ; 0.000214 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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