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

Introduction

CAS No. :	256652-04-7	MDL No. :	MFCD05663868
Formula :	C16H19BO2	Boiling Point :	-
Linear Structure Formula :	C10H7BO2C2(CH3)4	InChI Key :	SPPZBAGKKBHZRW-UHFFFAOYSA-N
M.W :	254.13	Pubchem ID :	10753409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.38
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.42
TPSA :	18.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.36
Solubility :	0.0111 mg/ml ; 0.0000437 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.26
Solubility :	0.0141 mg/ml ; 0.0000555 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.68
Solubility :	0.000536 mg/ml ; 0.00000211 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.11

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

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