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

Introduction

CAS No. :	105807-83-8	MDL No. :	MFCD11048439
Formula :	C10H12N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UXMAGPQBCODAEJ-UHFFFAOYSA-N
M.W :	192.21	Pubchem ID :	13665546
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.32
TPSA :	64.35 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) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	0.81
Log Po/w (MLOGP) :	0.56
Log Po/w (SILICOS-IT) :	1.24
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.78 mg/ml ; 0.0144 mol/l
Class :	Very soluble
Log S (Ali) :	-1.71
Solubility :	3.73 mg/ml ; 0.0194 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.04
Solubility :	0.177 mg/ml ; 0.00092 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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