2-(6-Chloro-3-oxo-2H-benzo[b][1,4]oxazin-4(3H)-yl)acetic acid

Introduction

CAS No. :	26494-58-6	MDL No. :	MFCD00665821
Formula :	C10H8ClNO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	CFZFARSJRUJYDY-UHFFFAOYSA-N
M.W :	241.63	Pubchem ID :	2735706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.75
TPSA :	66.84 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.58
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.25
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.24 mg/ml ; 0.00513 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	1.26 mg/ml ; 0.00521 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.17 mg/ml ; 0.00484 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

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

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