Ethyl 6-bromo-4-hydroxyquinoline-3-carboxylate

Introduction

CAS No. :	122794-99-4	MDL No. :	MFCD00173362
Formula :	C12H10BrNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVZIOBTVAJBBAS-UHFFFAOYSA-N
M.W :	296.12	Pubchem ID :	689824
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.17
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.55
TPSA :	59.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	2.0
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0301 mg/ml ; 0.000102 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0177 mg/ml ; 0.0000598 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.45
Solubility :	0.0105 mg/ml ; 0.0000355 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

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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