(4'-(Pentyloxy)-[1,1'-biphenyl]-4-yl)boronic acid

Introduction

CAS No. :	158937-25-8	MDL No. :	MFCD07644475
Formula :	C17H21BO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DBDYXLZXTNHAFI-UHFFFAOYSA-N
M.W :	284.16	Pubchem ID :	11358071
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	87.42
TPSA :	49.69 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.22
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0171 mg/ml ; 0.0000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00302 mg/ml ; 0.0000106 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.55
Solubility :	0.000805 mg/ml ; 0.00000283 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.44

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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