Methyl quinoxaline-2-carboxylate

Introduction

CAS No. :	1865-11-8	MDL No. :	MFCD02167640
Formula :	C10H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KDPBLDOVCGAWNQ-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	478049
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.82
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) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.433 mg/ml ; 0.0023 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.394 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.0739 mg/ml ; 0.000393 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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