6-Chloro-7-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	116862-22-7	MDL No. :	MFCD02660643
Formula :	C8H5ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XTFDVLNZVNSPIA-UHFFFAOYSA-N
M.W :	228.59	Pubchem ID :	3305696
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.09
TPSA :	84.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.33
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	-0.05
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.33
Solubility :	1.08 mg/ml ; 0.00473 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.458 mg/ml ; 0.002 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.531 mg/ml ; 0.00232 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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