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

Introduction

CAS No. :	624741-47-5	MDL No. :	MFCD09260444
Formula :	C13H15BFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HIMZNJDDVIROEC-UHFFFAOYSA-N
M.W :	247.07	Pubchem ID :	22240104
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.59
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.26
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.132 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.132 mg/ml ; 0.000535 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.37
Solubility :	0.0106 mg/ml ; 0.0000429 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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