3-Methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid

Introduction

CAS No. :	269409-74-7	MDL No. :	MFCD08061640
Formula :	C14H19BO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YEGJMUXHTVEBND-UHFFFAOYSA-N
M.W :	262.11	Pubchem ID :	21923904
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.84
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	1.99
Log Po/w (MLOGP) :	1.54
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.62

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.33
Solubility :	0.122 mg/ml ; 0.000467 mol/l
Class :	Soluble
Log S (Ali) :	-3.63
Solubility :	0.0618 mg/ml ; 0.000236 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0455 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.99

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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