3-Hydroxy-2H-benzo[b][1,4]oxazin-2-one

Introduction

CAS No. :	3597-63-5	MDL No. :	MFCD07369085
Formula :	C8H5NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MNDKNFRJYMSGTH-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	77148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.3
TPSA :	63.33 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.22
Log Po/w (XLOGP3) :	1.35
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	0.54
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.783 mg/ml ; 0.0048 mol/l
Class :	Soluble
Log S (Ali) :	-2.28
Solubility :	0.852 mg/ml ; 0.00522 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.362 mg/ml ; 0.00222 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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