1H-Benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	118-48-9	MDL No. :	MFCD00006700
Formula :	C8H5NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXJUTRJFNRYTHH-UHFFFAOYSA-N
M.W :	163.13	Pubchem ID :	8359
Synonyms :		Chemical Name :	1H-Benzo[d][1,3]oxazine-2,4-dione

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.1
TPSA :	63.07 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) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.04
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	0.48
Log Po/w (MLOGP) :	1.01
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.26 mg/ml ; 0.00775 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	1.9 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.119 mg/ml ; 0.000731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P272-P280-P302+P352-P305+P351+P338-P321-P333+P313-P337+P313-P363-P501	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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