2,2-Dimethyl-6-nitro-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	1002726-59-1	MDL No. :	MFCD10000811
Formula :	C9H9N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QPNDHHGIJAMRMD-UHFFFAOYSA-N
M.W :	223.19	Pubchem ID :	45480401
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.53
TPSA :	97.04 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) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	0.89
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	0.23
Log Po/w (SILICOS-IT) :	-0.72
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	2.25 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.51
Solubility :	0.686 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.41
Solubility :	0.872 mg/ml ; 0.00391 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

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

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