6-Bromopicolinonitrile

Introduction

CAS No. :	122918-25-6	MDL No. :	MFCD00234142
Formula :	C6H3BrN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HNEBPTAKURBYRM-UHFFFAOYSA-N
M.W :	183.01	Pubchem ID :	15100859
Synonyms :		Chemical Name :	6-Bromopicolinonitrile

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.65
TPSA :	36.68 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.379 mg/ml ; 0.00207 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	0.867 mg/ml ; 0.00474 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.199 mg/ml ; 0.00109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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