55686-94-7|2-Chloro-7-nitroquinoxaline

Introduction

CAS No. :	55686-94-7	MDL No. :	MFCD00033669
Formula :	C8H4ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DCWHGXURAAYUEC-UHFFFAOYSA-N
M.W :	209.59	Pubchem ID :	4054780
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.37
TPSA :	71.6 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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	1.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.264 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-3.19
Solubility :	0.135 mg/ml ; 0.000642 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.0978 mg/ml ; 0.000467 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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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