3-(3-Hydroxyquinoxalin-2-yl)propanoic acid

Introduction

CAS No. :	7712-28-9	MDL No. :	MFCD01820403
Formula :	C11H10N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HROJWOXFEZYMGL-UHFFFAOYSA-N
M.W :	218.21	Pubchem ID :	151480
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.91
TPSA :	83.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	0.98
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	1.48
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.84 mg/ml ; 0.00842 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.05 mg/ml ; 0.00481 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.248 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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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