1408168-76-2 Potassium trifluoro(2-((tetrahydro-2H-pyran-2-yl)oxy)ethyl)borate

Introduction

CAS No. :	1408168-76-2	MDL No. :	MFCD22684702
Formula :	C7H13BF3KO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWXMFURGWHZION-UHFFFAOYSA-N
M.W :	236.08	Pubchem ID :	74787645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.84
TPSA :	18.46 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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	3.64
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	1.02
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.345 mg/ml ; 0.00146 mol/l
Class :	Soluble
Log S (Ali) :	-2.9
Solubility :	0.3 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.44 mg/ml ; 0.0061 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine