1023357-63-2 Potassium trifluoro(3-methoxy-3-oxopropyl)borate

Introduction

CAS No. :	1023357-63-2	MDL No. :	MFCD09992947
Formula :	C4H7BF3KO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPWJZDRICBCMOK-UHFFFAOYSA-N
M.W :	194.00	Pubchem ID :	46739283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.65
TPSA :	26.3 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.66
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	0.19
Consensus Log Po/w :	1.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.01
Solubility :	1.88 mg/ml ; 0.00969 mol/l
Class :	Soluble
Log S (Ali) :	-2.14
Solubility :	1.41 mg/ml ; 0.00729 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.63
Solubility :	4.52 mg/ml ; 0.0233 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

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

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