1-(3,5-Dibromopyridin-4-yl)ethanone

Introduction

CAS No. :	870244-29-4	MDL No. :	MFCD18910177
Formula :	C7H5Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	APHIZDAWKCJKFP-UHFFFAOYSA-N
M.W :	278.93	Pubchem ID :	58622688
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.83
TPSA :	29.96 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) :	-6.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.82
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.62
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.213 mg/ml ; 0.000765 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.87 mg/ml ; 0.00672 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0241 mg/ml ; 0.0000865 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.51

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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