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

Introduction

CAS No. :	832114-00-8	MDL No. :	MFCD05863910
Formula :	C11H18BNO3	Boiling Point :	-
Linear Structure Formula :	C3NO(CH3)2B(O2C2(CH3)4)	InChI Key :	CVLHETBAROWASE-UHFFFAOYSA-N
M.W :	223.08	Pubchem ID :	2758656
Synonyms :		Chemical Name :	3,5-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoxazole

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.73
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.91
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.68
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.397 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.418 mg/ml ; 0.00188 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0535 mg/ml ; 0.00024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.43

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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