3,5-Dimethylisoxazole-4-boronic acid

Introduction

CAS No. :	16114-47-9	MDL No. :	MFCD02677945
Formula :	C5H8BNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DIIFZCPZIRQDIJ-UHFFFAOYSA-N
M.W :	140.93	Pubchem ID :	2734346
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	36.26
TPSA :	66.49 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.07
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-1.38
Log Po/w (SILICOS-IT) :	-0.83
Consensus Log Po/w :	-0.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.06
Solubility :	12.2 mg/ml ; 0.0867 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	13.5 mg/ml ; 0.0955 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.88
Solubility :	18.7 mg/ml ; 0.132 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.74

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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