3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Introduction

CAS No. :	214360-46-0	MDL No. :	MFCD03789262
Formula :	C13H16BNO2	Boiling Point :	No data available
Linear Structure Formula :	(NC)C6H4B(OC(CH3)2)2	InChI Key :	FIGQEPXOSAFKTA-UHFFFAOYSA-N
M.W :	229.08	Pubchem ID :	2760590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.63
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.11
Solubility :	0.177 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.156 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0186 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.98

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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