2,2-Dimethyl-7-nitro-2H-benzo[b][1,4]oxazin-3(4H)-one

Introduction

CAS No. :	85160-83-4	MDL No. :	MFCD11048438
Formula :	C10H10N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGWYDVZSGRHPFK-UHFFFAOYSA-N
M.W :	222.20	Pubchem ID :	12793543
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.73
TPSA :	84.15 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) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	1.29
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	0.12
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	1.27 mg/ml ; 0.00573 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.49 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.78
Solubility :	0.368 mg/ml ; 0.00166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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