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

Introduction

CAS No. :	153035-62-2	MDL No. :	MFCD04038068
Formula :	C14H15BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DEUOTLGHQXNPJY-UHFFFAOYSA-N
M.W :	226.08	Pubchem ID :	45789738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.48
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) :	-5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	2.41
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.61
Solubility :	0.055 mg/ml ; 0.000243 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0381 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00561 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

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

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