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

Introduction

CAS No. :	121554-18-5	MDL No. :	MFCD07644474
Formula :	C17H21BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRZCEXCQSFQDMG-UHFFFAOYSA-N
M.W :	268.16	Pubchem ID :	15458089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	85.9
TPSA :	40.46 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) :	-4.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.87
Log Po/w (WLOGP) :	2.77
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00645 mg/ml ; 0.0000241 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.000942 mg/ml ; 0.00000351 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000413 mg/ml ; 0.00000154 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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