Potassium (2-((tert-butoxycarbonyl)amino)ethyl)trifluoroborate

Introduction

CAS No. :	926280-83-3	MDL No. :	MFCD10698613
Formula :	C7H14BF3KNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PHWWWSABRPAZQS-UHFFFAOYSA-N
M.W :	251.10	Pubchem ID :	42614635
Synonyms :		Chemical Name :	Potassium (2-((tert-butoxycarbonyl)amino)ethyl)trifluoroborate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.3
TPSA :	38.33 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.84
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	0.17
Consensus Log Po/w :	1.65

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.407 mg/ml ; 0.00162 mol/l
Class :	Soluble
Log S (Ali) :	-3.3
Solubility :	0.125 mg/ml ; 0.000498 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.741 mg/ml ; 0.00295 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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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