Sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate xhydrate

Introduction

CAS No. :	455330-37-7	MDL No. :	MFCD20259651
Formula :	C32H14BF24NaO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWQYENOITDMKQG-UHFFFAOYSA-N
M.W :	904.22	Pubchem ID :	91658999
Synonyms :

Physicochemical Properties

Num. heavy atoms :	59
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.25
Num. rotatable bonds :	12
Num. H-bond acceptors :	25.0
Num. H-bond donors :	1.0
Molar Refractivity :	153.12
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-2.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	13.7
Log Po/w (WLOGP) :	20.37
Log Po/w (MLOGP) :	9.95
Log Po/w (SILICOS-IT) :	13.7
Consensus Log Po/w :	11.54

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-13.59
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-13.96
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-16.38
Solubility :	0.0 mg/ml ; 4.17e-17 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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