2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetic acid

Introduction

CAS No. :	797755-07-8	MDL No. :	MFCD04038755
Formula :	C14H19BO4	Boiling Point :	-
Linear Structure Formula :	HOOCCH2C6H4BO2C2(CH3)4	InChI Key :	FNLWHBHWDXCWHV-UHFFFAOYSA-N
M.W :	262.11	Pubchem ID :	3719002
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.46
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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.37
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.99
Solubility :	0.266 mg/ml ; 0.00101 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.173 mg/ml ; 0.000658 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.78
Solubility :	0.0437 mg/ml ; 0.000167 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

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

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