8-Acetyl-5-(benzyloxy)-2H-benzo[b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	1035229-32-3	MDL No. :	MFCD21607217
Formula :	C17H15NO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKSBVRUAVDKXSO-UHFFFAOYSA-N
M.W :	297.31	Pubchem ID :	57988970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.43
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.25
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.239 mg/ml ; 0.000803 mol/l
Class :	Soluble
Log S (Ali) :	-3.0
Solubility :	0.294 mg/ml ; 0.00099 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.62
Solubility :	0.000716 mg/ml ; 0.00000241 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.72

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

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