3,5-Dibromo-2-hydroxypyridine

Introduction

CAS No. :	13472-81-6	MDL No. :	MFCD00023472
Formula :	C5H3Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIFRODWVHSZAMM-UHFFFAOYSA-N
M.W :	252.89	Pubchem ID :	642826
Synonyms :

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 :	1.0
Molar Refractivity :	41.66
TPSA :	33.12 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) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.29
Solubility :	0.129 mg/ml ; 0.000509 mol/l
Class :	Soluble
Log S (Ali) :	-2.54
Solubility :	0.729 mg/ml ; 0.00288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.16
Solubility :	0.175 mg/ml ; 0.000693 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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