4,4,5,5-Tetramethyl-2-(4-phenoxyphenyl)-1,3,2-dioxaborolane

Introduction

CAS No. :	269410-26-6	MDL No. :	MFCD06795691
Formula :	C18H21BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SFCRPRMZQXUXOG-UHFFFAOYSA-N
M.W :	296.17	Pubchem ID :	17750275
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.43
TPSA :	27.69 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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.44
Log Po/w (WLOGP) :	3.78
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.0062 mg/ml ; 0.0000209 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00539 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.24
Solubility :	0.000169 mg/ml ; 0.00000057 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.24

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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