2,5-Dibromopyridin-3-ol

Introduction

CAS No. :	857429-79-9	MDL No. :	MFCD09959722
Formula :	C5H3Br2NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWXPYIXETNBCFG-UHFFFAOYSA-N
M.W :	252.89	Pubchem ID :	46736824
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) :	1.81
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	2.0

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 :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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