4,4,5,5-Tetramethyl-2-(2-methylnaphthalen-1-yl)-1,3,2-dioxaborolane

Introduction

CAS No. :	312303-48-3	MDL No. :	MFCD22189526
Formula :	C17H21BO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GEFOXHSKBXZYNQ-UHFFFAOYSA-N
M.W :	268.16	Pubchem ID :	22240186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.41
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.39
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) :	-4.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.65
Solubility :	0.00595 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.63
Solubility :	0.0063 mg/ml ; 0.0000235 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000234 mg/ml ; 0.000000871 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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

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