Potassium trifluoro(morpholinomethyl)borate

Introduction

CAS No. :	936329-94-1	MDL No. :	MFCD10566512
Formula :	C5H10BF3KNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KYDJCUCIKMUKQU-UHFFFAOYSA-N
M.W :	207.04	Pubchem ID :	45588142
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.95
TPSA :	12.47 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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.44
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	0.2
Consensus Log Po/w :	0.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.9
Solubility :	2.61 mg/ml ; 0.0126 mol/l
Class :	Very soluble
Log S (Ali) :	-1.31
Solubility :	10.2 mg/ml ; 0.0493 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.35
Solubility :	9.33 mg/ml ; 0.0451 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.92

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

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