2-(2-Cyclopropoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Introduction

CAS No. :	1119090-11-7	MDL No. :	MFCD16994462
Formula :	C15H21BO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZEFGLJQMSLJQLU-UHFFFAOYSA-N
M.W :	260.14	Pubchem ID :	58415790
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	76.91
TPSA :	27.69 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) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0583 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (Ali) :	-3.69
Solubility :	0.0529 mg/ml ; 0.000203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0119 mg/ml ; 0.0000458 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.23

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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