4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

Introduction

CAS No. :	928664-98-6	MDL No. :	MFCD06657891
Formula :	C9H14BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LXCICYRNWIGDQA-UHFFFAOYSA-N
M.W :	195.02	Pubchem ID :	16414180
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.67
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.98
TPSA :	44.49 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.0
Log Po/w (SILICOS-IT) :	0.74
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.53 mg/ml ; 0.00787 mol/l
Class :	Soluble
Log S (Ali) :	-1.9
Solubility :	2.47 mg/ml ; 0.0127 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.281 mg/ml ; 0.00144 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.21

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302+H312+H332	Packing Group:
GHS Pictogram:

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