[1,1':3',1''-Terphenyl]-5'-ylboronic acid

Introduction

CAS No. :	128388-54-5	MDL No. :	MFCD09953491
Formula :	C18H15BO2	Boiling Point :	No data available
Linear Structure Formula :	C6H3C12H10BO2H2	InChI Key :	MRBZYVMZUBUDAX-UHFFFAOYSA-N
M.W :	274.12	Pubchem ID :	14739363
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.14
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.08
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00779 mg/ml ; 0.0000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.00636 mg/ml ; 0.0000232 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.32
Solubility :	0.000131 mg/ml ; 0.000000478 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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