3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-7-carboxylic acid

Introduction

CAS No. :	214848-62-1	MDL No. :	MFCD07774185
Formula :	C9H7NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JUPRMLOKNXQWDA-UHFFFAOYSA-N
M.W :	193.16	Pubchem ID :	17760264
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.22
TPSA :	75.63 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.03
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.14
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-1.54
Solubility :	5.56 mg/ml ; 0.0288 mol/l
Class :	Very soluble
Log S (Ali) :	-1.55
Solubility :	5.39 mg/ml ; 0.0279 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.01
Solubility :	1.91 mg/ml ; 0.00986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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