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

Introduction

CAS No. :	276694-19-0	MDL No. :	MFCD11865277
Formula :	C14H17BN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YWMKIDKLUDAMTL-UHFFFAOYSA-N
M.W :	272.11	Pubchem ID :	21253974
Synonyms :		Chemical Name :	2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,4-oxadiazole

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.43
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.21
TPSA :	57.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.4
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.31
Solubility :	0.132 mg/ml ; 0.000485 mol/l
Class :	Soluble
Log S (Ali) :	-3.25
Solubility :	0.154 mg/ml ; 0.000567 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00284 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.18

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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