630127-51-4 (4-((Trimethylsilyl)ethynyl)phenyl)boronic acid

Introduction

CAS No. :	630127-51-4	MDL No. :	MFCD10697430
Formula :	C11H15BO2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MZUXXSJYZORMJL-UHFFFAOYSA-N
M.W :	218.13	Pubchem ID :	46739765
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	66.49
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.02
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	-0.68
Consensus Log Po/w :	0.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.103 mg/ml ; 0.000473 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0637 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.64
Solubility :	0.495 mg/ml ; 0.00227 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.82

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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