3,5-Dibromo-1-methylpyridin-2(1H)-one

Introduction

CAS No. :	14529-54-5	MDL No. :	MFCD00464328
Formula :	C6H5Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AOJAJTJZSBVNPU-UHFFFAOYSA-N
M.W :	266.92	Pubchem ID :	3614350
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.36
TPSA :	22.0 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) :	-6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.261 mg/ml ; 0.000977 mol/l
Class :	Soluble
Log S (Ali) :	-1.78
Solubility :	4.46 mg/ml ; 0.0167 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.168 mg/ml ; 0.000631 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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