7-Bromo-2-ethoxyquinoline

Introduction

CAS No. :	1223559-68-9	MDL No. :	MFCD25956746
Formula :	C11H10BrNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXAZBNWVOXOTIM-UHFFFAOYSA-N
M.W :	252.11	Pubchem ID :	71721047
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.74
TPSA :	22.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.87
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.04
Solubility :	0.0232 mg/ml ; 0.000092 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.7
Solubility :	0.0504 mg/ml ; 0.0002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.09
Solubility :	0.00205 mg/ml ; 0.00000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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