3-Bromo-4-chloro-6-ethoxyquinoline

Introduction

CAS No. :	1204810-86-5	MDL No. :	MFCD13192956
Formula :	C11H9BrClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HKIOCHWWMNQDEC-UHFFFAOYSA-N
M.W :	286.55	Pubchem ID :	45599624
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	65.75
TPSA :	22.12 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) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.84
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	4.05
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0113 mg/ml ; 0.0000395 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.01
Solubility :	0.0279 mg/ml ; 0.0000975 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000577 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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