Ethyl quinoxaline-6-carboxylate

Introduction

CAS No. :	6924-72-7	MDL No. :	MFCD09998746
Formula :	C11H10N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KGGWBCOZLWDYSQ-UHFFFAOYSA-N
M.W :	202.21	Pubchem ID :	21764871
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.62
TPSA :	52.08 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) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.8
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	1.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.52
Solubility :	0.606 mg/ml ; 0.003 mol/l
Class :	Soluble
Log S (Ali) :	-2.51
Solubility :	0.621 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.81
Solubility :	0.031 mg/ml ; 0.000153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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