5-Bromo-2-hydroxy-3-nitropyridine

Introduction

CAS No. :	15862-34-7	MDL No. :	MFCD00023473
Formula :	C5H3BrN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXRLCVUDLFFTFF-UHFFFAOYSA-N
M.W :	218.99	Pubchem ID :	85147
Synonyms :		Chemical Name :	5-Bromo-2-hydroxy-3-nitropyridine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.58
TPSA :	78.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.75
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.06
Log Po/w (SILICOS-IT) :	0.13
Consensus Log Po/w :	0.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.94
Solubility :	2.49 mg/ml ; 0.0114 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	2.9 mg/ml ; 0.0132 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.17
Solubility :	1.47 mg/ml ; 0.00673 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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