6-Bromo-4-hydroxyquinoline-3-carboxylic acid

Introduction

CAS No. :	98948-95-9	MDL No. :	MFCD01569278
Formula :	C10H6BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIUZUAUCCUFVKW-UHFFFAOYSA-N
M.W :	268.06	Pubchem ID :	693203
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.43
TPSA :	70.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	2.4
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	1.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0726 mg/ml ; 0.000271 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0501 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.35
Solubility :	0.119 mg/ml ; 0.000444 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.46

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

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