4151-80-8 [1,1'-Biphenyl]-4,4'-diyldiboronic acid

Introduction

CAS No. :	4151-80-8	MDL No. :	MFCD00151795
Formula :	C12H12B2O4	Boiling Point :	No data available
Linear Structure Formula :	(HO)2B(C6H4)2B(OH)2	InChI Key :	SLHKDOGTVUCXKX-UHFFFAOYSA-N
M.W :	241.84	Pubchem ID :	2734608
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	71.53
TPSA :	80.92 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) :	-6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	-1.29
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	-1.72
Consensus Log Po/w :	-0.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.49
Solubility :	0.78 mg/ml ; 0.00322 mol/l
Class :	Soluble
Log S (Ali) :	-2.66
Solubility :	0.527 mg/ml ; 0.00218 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.479 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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