4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-[1,1'-biphenyl]-4-carbonitrile

Introduction

CAS No. :	406482-72-2	MDL No. :	MFCD17015781
Formula :	C19H20BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQGDIRDLIFFOHN-UHFFFAOYSA-N
M.W :	305.18	Pubchem ID :	11822881
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	93.07
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.47
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00662 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.85
Solubility :	0.00432 mg/ml ; 0.0000142 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.59
Solubility :	0.0000792 mg/ml ; 0.000000259 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.29

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

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