872054-60-9 Potassium trifluoro(pentyl)borate

Introduction

CAS No. :	872054-60-9	MDL No. :	MFCD07368249
Formula :	C5H11BF3K	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HTXMOWLWJFBKNN-UHFFFAOYSA-N
M.W :	178.05	Pubchem ID :	46318058
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.17
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.11
Log Po/w (WLOGP) :	4.28
Log Po/w (MLOGP) :	2.78
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.0958 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (Ali) :	-3.82
Solubility :	0.0272 mg/ml ; 0.000153 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.74
Solubility :	0.324 mg/ml ; 0.00182 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.09

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P310+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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