(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)boronic acid

Introduction

CAS No. :	1246765-28-5	MDL No. :	MFCD16036561
Formula :	C8H8BNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWJIVYCLHMPFPZ-UHFFFAOYSA-N
M.W :	192.96	Pubchem ID :	57415809
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	53.09
TPSA :	78.79 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) :	-7.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-1.87
Log Po/w (MLOGP) :	-1.16
Log Po/w (SILICOS-IT) :	-1.11
Consensus Log Po/w :	-0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.15
Solubility :	13.7 mg/ml ; 0.071 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	20.3 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.52
Solubility :	5.77 mg/ml ; 0.0299 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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