3-Methylquinoxaline-2-carboxylic acid

Introduction

CAS No. :	74003-63-7	MDL No. :	MFCD03840415
Formula :	C10H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJPNADFNSANIPF-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	6484678
Synonyms :	MQCA;3-Methylquinoxaline-2-carboxylic Acid	Chemical Name :	3-Methylquinoxaline-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.46
TPSA :	63.08 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) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.47
Log Po/w (XLOGP3) :	1.47
Log Po/w (WLOGP) :	1.64
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	1.75
Consensus Log Po/w :	1.42

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.757 mg/ml ; 0.00402 mol/l
Class :	Soluble
Log S (Ali) :	-2.4
Solubility :	0.747 mg/ml ; 0.00397 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.153 mg/ml ; 0.000811 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H335	Packing Group:	N/A
GHS Pictogram:

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