(4'-(tert-Butyl)-[1,1'-biphenyl]-2-yl)boronic acid

Introduction

CAS No. :	1228458-46-5	MDL No. :	MFCD18383634
Formula :	C16H19BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MHASLDKIIDDISL-UHFFFAOYSA-N
M.W :	254.13	Pubchem ID :	131870732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.97
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) :	-4.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	2.33
Log Po/w (MLOGP) :	2.92
Log Po/w (SILICOS-IT) :	2.15
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0133 mg/ml ; 0.0000524 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.68
Solubility :	0.00536 mg/ml ; 0.0000211 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.02
Solubility :	0.00243 mg/ml ; 0.00000955 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338-P304+P340-P405-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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