5-Bromo-3-iodopyridin-2(1H)-one

Introduction

CAS No. :	381233-75-6	MDL No. :	MFCD08688586
Formula :	C5H3BrINO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WAUPPDAXWKLNNU-UHFFFAOYSA-N
M.W :	299.89	Pubchem ID :	12027787
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 :	1.0
Molar Refractivity :	47.48
TPSA :	32.86 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.0
Solubility :	0.301 mg/ml ; 0.001 mol/l
Class :	Soluble
Log S (Ali) :	-1.57
Solubility :	8.08 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.72
Solubility :	0.0567 mg/ml ; 0.000189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.14

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

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