6,7-Dimethoxy-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	20197-92-6	MDL No. :	MFCD03426390
Formula :	C10H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHWCMBUPQTWNES-UHFFFAOYSA-N
M.W :	223.18	Pubchem ID :	2758423
Synonyms :		Chemical Name :	6,7-Dimethoxy-1H-benzo[d][1,3]oxazine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.09
TPSA :	81.53 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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.96
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	2.04
Consensus Log Po/w :	1.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.55 mg/ml ; 0.00693 mol/l
Class :	Soluble
Log S (Ali) :	-2.26
Solubility :	1.23 mg/ml ; 0.0055 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.41
Solubility :	0.087 mg/ml ; 0.00039 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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