1314538-55-0 Potassium (((tert-butoxycarbonyl)amino)methyl)trifluoroborate

Introduction

CAS No. :	1314538-55-0	MDL No. :	MFCD19686142
Formula :	C6H12BF3KNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WSOSBCPWIQUNLD-UHFFFAOYSA-N
M.W :	237.07	Pubchem ID :	53483531
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.83
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.49
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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	-0.19
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.68 mg/ml ; 0.00287 mol/l
Class :	Soluble
Log S (Ali) :	-2.93
Solubility :	0.279 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.79 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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