Methyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethoxy)benzoate

Introduction

CAS No. :	1150561-63-9	MDL No. :	MFCD12026096
Formula :	C15H18BF3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	346.11	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.53
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.88
TPSA :	53.99 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.94
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.43
Consensus Log Po/w :	2.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0164 mg/ml ; 0.0000475 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.77
Solubility :	0.00583 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.66
Solubility :	0.00752 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.3

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

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