892869-21-5 Potassium ethynyltrifluoroborate

Introduction

CAS No. :	892869-21-5	MDL No. :	MFCD10700167
Formula :	C2HBF3K	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IQENCCCNPRHCMV-UHFFFAOYSA-N
M.W :	131.93	Pubchem ID :	46739296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	17.91
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.35
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	0.28
Consensus Log Po/w :	1.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	3.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	1.46 mg/ml ; 0.0111 mol/l
Class :	Very soluble
Log S (Ali) :	-1.69
Solubility :	2.7 mg/ml ; 0.0205 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.75
Solubility :	23.3 mg/ml ; 0.177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312-P304+P340+P312-P305+P351+P338-P337+P313-P363-P403+P233-P405-P501	UN#:
Hazard Statements:	H302+H312+H332-H319-H335	Packing Group:
GHS Pictogram:

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