Ethyl 4-hydroxy-8-methoxyquinoline-3-carboxylate

Introduction

CAS No. :	27568-04-3	MDL No. :	MFCD01829412
Formula :	C13H13NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HCYNWEIHLHVPEW-UHFFFAOYSA-N
M.W :	247.25	Pubchem ID :	304556
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.34
TPSA :	68.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.58
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	2.2
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.177 mg/ml ; 0.000715 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0528 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.045 mg/ml ; 0.000182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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