5-Methylisoxazole-4-boronic Acid Pinacol Ester

Introduction

CAS No. :	1346808-41-0	MDL No. :	MFCD17677234
Formula :	C10H16BNO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VWYZENWRLMNXDO-UHFFFAOYSA-N
M.W :	209.05	Pubchem ID :	71303784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.7
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.95
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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.28
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.2
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.43
Solubility :	0.785 mg/ml ; 0.00375 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.02 mg/ml ; 0.00488 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.123 mg/ml ; 0.000587 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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