(2,4,6-Triisopropylphenyl)boronic acid

Introduction

CAS No. :	154549-38-9	MDL No. :	MFCD02683099
Formula :	C15H25BO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FGFYEKLWZBTLEW-UHFFFAOYSA-N
M.W :	248.17	Pubchem ID :	15153544
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.01
TPSA :	40.46 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 :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	2.74
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0244 mg/ml ; 0.0000983 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.76
Solubility :	0.00432 mg/ml ; 0.0000174 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0428 mg/ml ; 0.000173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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