4,4,5,5-Tetramethyl-2-(3-(trifluoromethyl)benzyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	1190235-39-2	MDL No. :	MFCD10698528
Formula :	C14H18BF3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JMTFZFYCYAHNQN-UHFFFAOYSA-N
M.W :	286.10	Pubchem ID :	57497337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.2
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 :	Yes
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.09
Log Po/w (WLOGP) :	5.03
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	3.25
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0175 mg/ml ; 0.000061 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.0188 mg/ml ; 0.0000656 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.28
Solubility :	0.00149 mg/ml ; 0.00000522 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

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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