Potassium trifluoro(methoxymethyl)borate

Introduction

CAS No. :	910251-11-5	MDL No. :	MFCD10566517
Formula :	C2H5BF3KO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WNVXSBCLLHGATG-UHFFFAOYSA-N
M.W :	151.97	Pubchem ID :	45588148
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	20.83
TPSA :	9.23 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.63
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	0.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.68
Solubility :	3.2 mg/ml ; 0.021 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.56 mg/ml ; 0.0366 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.24
Solubility :	8.83 mg/ml ; 0.0581 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

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

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