2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	1416721-24-8	MDL No. :	MFCD18757662
Formula :	C14H16BF3O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SXGHUSPRZSUDTF-UHFFFAOYSA-N
M.W :	300.08	Pubchem ID :	74789443
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.31
TPSA :	35.53 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 :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.25
Log Po/w (WLOGP) :	3.97
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.052 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.0642 mg/ml ; 0.000214 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00453 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.01

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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