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

Introduction

CAS No. :	325141-71-7	MDL No. :	MFCD02179457
Formula :	C14H18BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FIARMBRSPSECPP-UHFFFAOYSA-N
M.W :	243.11	Pubchem ID :	3832884
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.44
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.205 mg/ml ; 0.000842 mol/l
Class :	Soluble
Log S (Ali) :	-3.09
Solubility :	0.195 mg/ml ; 0.000804 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.49
Solubility :	0.00779 mg/ml ; 0.0000321 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	3276
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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