2-Chloro-7-methoxyquinoxaline

Introduction

CAS No. :	55686-93-6	MDL No. :	MFCD11846475
Formula :	C9H7ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJDJKCAURKUNNC-UHFFFAOYSA-N
M.W :	194.62	Pubchem ID :	12686415
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	51.04
TPSA :	35.01 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) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.15
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.94
Solubility :	0.226 mg/ml ; 0.00116 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.525 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0164 mg/ml ; 0.0000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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