63480-10-4 7-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione

Introduction

CAS No. :	63480-10-4	MDL No. :	MFCD00798220
Formula :	C8H4N2O5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KCNIWFFVWBXWAV-UHFFFAOYSA-N
M.W :	208.13	Pubchem ID :	282089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.93
TPSA :	108.89 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) :	-6.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.51
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.39
Log Po/w (MLOGP) :	0.04
Log Po/w (SILICOS-IT) :	-0.11
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.68 mg/ml ; 0.00807 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.397 mg/ml ; 0.00191 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.61 mg/ml ; 0.00293 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

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

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