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

Introduction

CAS No. :	79060-88-1	MDL No. :	MFCD00043323
Formula :	C32H12BF24Na	Boiling Point :	-
Linear Structure Formula :	NaB((CF3)2(C6H3))4	InChI Key :	LTGMONZOZHXAHO-UHFFFAOYSA-N
M.W :	886.20	Pubchem ID :	23681909
Synonyms :		Chemical Name :	Sodium tetrakis(3,5-bis(trifluoromethyl)phenyl)borate

Physicochemical Properties

Num. heavy atoms :	58
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.25
Num. rotatable bonds :	12
Num. H-bond acceptors :	24.0
Num. H-bond donors :	0.0
Molar Refractivity :	150.07
TPSA :	0.0 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) :	-1.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	14.17
Log Po/w (WLOGP) :	20.43
Log Po/w (MLOGP) :	11.02
Log Po/w (SILICOS-IT) :	13.7
Consensus Log Po/w :	11.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-13.78
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (Ali) :	-14.26
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 :	4.59

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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