5-Bromo-2-ethynylpyridine

Introduction

CAS No. :	111770-86-6	MDL No. :	MFCD03095276
Formula :	C7H4BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VGLAJERHBBEPQP-UHFFFAOYSA-N
M.W :	182.02	Pubchem ID :	13979734
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.87
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.82
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.61
Solubility :	0.442 mg/ml ; 0.00243 mol/l
Class :	Soluble
Log S (Ali) :	-1.72
Solubility :	3.46 mg/ml ; 0.019 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.2 mg/ml ; 0.0011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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