2-(Quinoxalin-6-yl)acetic acid

Introduction

CAS No. :	473932-16-0	MDL No. :	MFCD09880609
Formula :	C10H8N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRRFVLPMUSJDJY-UHFFFAOYSA-N
M.W :	188.18	Pubchem ID :	18436916
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 :	1.0
Molar Refractivity :	51.08
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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.67
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.49
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.81 mg/ml ; 0.0149 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.05 mg/ml ; 0.0268 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.147 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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

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