Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate

Introduction

CAS No. :	18507-89-6	MDL No. :	MFCD00673686
Formula :	C24H35NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JHAYEQICABJSTP-UHFFFAOYSA-N
M.W :	417.54	Pubchem ID :	29112
Synonyms :		Chemical Name :	Ethyl 6-(decyloxy)-7-ethoxy-4-hydroxyquinoline-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.58
Num. rotatable bonds :	15
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	120.91
TPSA :	77.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.1
Log Po/w (XLOGP3) :	7.41
Log Po/w (WLOGP) :	6.04
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	6.3
Consensus Log Po/w :	5.58

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.35
Solubility :	0.000185 mg/ml ; 0.000000443 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.88
Solubility :	0.000000555 mg/ml ; 0.0000000013 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.82
Solubility :	0.00000638 mg/ml ; 0.0000000153 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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