2,3,4,5,6-Pentamethylphenylboronic Acid

Introduction

CAS No. :	1028205-76-6	MDL No. :	MFCD06801718
Formula :	C11H17BO2	Boiling Point :	No data available
Linear Structure Formula :	C6(CH3)5B(OH)2	InChI Key :	UJTUQGRGYLGFBX-UHFFFAOYSA-N
M.W :	192.06	Pubchem ID :	23005349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	61.1
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) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.215 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.136 mg/ml ; 0.000707 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.114 mg/ml ; 0.000593 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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