Ethyl 4-ethoxyquinoline-7-carboxylate

Introduction

CAS No. :	1688656-69-0	MDL No. :	MFCD28401026
Formula :	C14H15NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VEIBFPAMWJLWEV-UHFFFAOYSA-N
M.W :	245.27	Pubchem ID :	91667888
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.29
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.13
TPSA :	48.42 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	3.05
Consensus Log Po/w :	2.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.164 mg/ml ; 0.000669 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.0929 mg/ml ; 0.000379 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00467 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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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