2-(2-Fluoro-4-(trifluoromethyl)phenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1073353-68-0	MDL No. :	MFCD08458187
Formula :	C13H15BF4O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZXEYGQNXUCXTBK-UHFFFAOYSA-N
M.W :	290.06	Pubchem ID :	17750248
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.54
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.88
TPSA :	18.46 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 :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	4.72
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	3.3
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.18
Solubility :	0.0192 mg/ml ; 0.0000662 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.98
Solubility :	0.0307 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.16
Solubility :	0.00203 mg/ml ; 0.00000698 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.02

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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