19014-29-0 (Oxybis(4,1-phenylene))diboronic acid

Introduction

CAS No. :	19014-29-0	MDL No. :	MFCD00433207
Formula :	C12H12B2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFPCWEXYGPRULG-UHFFFAOYSA-N
M.W :	257.84	Pubchem ID :	2832120
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	72.61
TPSA :	90.15 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 :	Yes
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.26
Log Po/w (WLOGP) :	-1.16
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	-2.18
Consensus Log Po/w :	-0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.44
Solubility :	0.945 mg/ml ; 0.00367 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.457 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.934 mg/ml ; 0.00362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.32

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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