Methyl 2-(4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetate

Introduction

CAS No. :	944317-66-2	MDL No. :	MFCD12026092
Formula :	C15H20BFO4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTWSFTBHFDGCTE-UHFFFAOYSA-N
M.W :	294.13	Pubchem ID :	46739456
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.74
TPSA :	44.76 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) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.8
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.124 mg/ml ; 0.000422 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.118 mg/ml ; 0.000401 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00524 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.27

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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