177171-16-3 (3-(Trimethylsilyl)phenyl)boronic acid

Introduction

CAS No. :	177171-16-3	MDL No. :	MFCD03093884
Formula :	C9H15BO2Si	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REMKRZLFPLDTKR-UHFFFAOYSA-N
M.W :	194.11	Pubchem ID :	4577181
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.25
TPSA :	40.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.63
Log Po/w (WLOGP) :	-0.09
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	-1.09
Consensus Log Po/w :	0.54

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.239 mg/ml ; 0.00123 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.144 mg/ml ; 0.000741 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.56
Solubility :	0.538 mg/ml ; 0.00277 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.4

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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