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

Introduction

CAS No. :	380151-86-0	MDL No. :	MFCD05663872
Formula :	C13H17BO3	Boiling Point :	No data available
Linear Structure Formula :	(CH3)2CC(CH3)2O2BC6H4COH	InChI Key :	IFYMOLFMYIDYEN-UHFFFAOYSA-N
M.W :	232.08	Pubchem ID :	2760586
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	68.31
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) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.291 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.406 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0259 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

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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