2-(1,3,2-Dioxaborinan-2-yl)benzonitrile

Introduction

CAS No. :	172732-52-4	MDL No. :	MFCD04039012
Formula :	C10H10BNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REQZFVYFYAZUMG-UHFFFAOYSA-N
M.W :	187.00	Pubchem ID :	3529602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.14
TPSA :	42.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	0.69
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	1.06
Consensus Log Po/w :	0.74

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.829 mg/ml ; 0.00444 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.04 mg/ml ; 0.00557 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.84
Solubility :	0.273 mg/ml ; 0.00146 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

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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