Ethyl 6-ethoxy-4-hydroxyquinoline-3-carboxylate

Introduction

CAS No. :	303121-08-6	MDL No. :	MFCD01610200
Formula :	C14H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDMLESWGGIPUTO-UHFFFAOYSA-N
M.W :	261.27	Pubchem ID :	721188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.15
TPSA :	68.65 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.58
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.111 mg/ml ; 0.000425 mol/l
Class :	Soluble
Log S (Ali) :	-4.04
Solubility :	0.0236 mg/ml ; 0.0000904 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0188 mg/ml ; 0.0000721 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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