1,3-Phenylenediboronic acid

Introduction

CAS No. :	4612-28-6	MDL No. :	MFCD03092915
Formula :	C6H8B2O4	Boiling Point :	No data available
Linear Structure Formula :	C6H4(B(OH)2)2	InChI Key :	UXPAASVRXBULRG-UHFFFAOYSA-N
M.W :	165.75	Pubchem ID :	230477
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	46.09
TPSA :	80.92 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	-2.95
Log Po/w (MLOGP) :	-1.47
Log Po/w (SILICOS-IT) :	-3.26
Consensus Log Po/w :	-1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.94
Solubility :	19.2 mg/ml ; 0.116 mol/l
Class :	Very soluble
Log S (Ali) :	-0.97
Solubility :	17.7 mg/ml ; 0.107 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.17
Solubility :	112.0 mg/ml ; 0.675 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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