2,4-Dimethylphenylboronic acid

Introduction

CAS No. :	55499-44-0	MDL No. :	MFCD02683101
Formula :	C8H11BO2	Boiling Point :	-
Linear Structure Formula :	((CH3)2C6H3)B(OH)2	InChI Key :	TYONHSPZXLFWKI-UHFFFAOYSA-N
M.W :	149.98	Pubchem ID :	4198739
Synonyms :		Chemical Name :	2,4-Dimethylphenylboronic acid

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.2
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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	-0.02
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	0.15
Consensus Log Po/w :	0.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.09
Solubility :	1.22 mg/ml ; 0.00812 mol/l
Class :	Soluble
Log S (Ali) :	-2.02
Solubility :	1.43 mg/ml ; 0.00956 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.36 mg/ml ; 0.00904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.44

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

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