Tetrabutylammonium difluorotriphenylsilicate(IV)

Introduction

CAS No. :	163931-61-1	MDL No. :	MFCD00274218
Formula :	C34H51F2NSi	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQBKGJOQACIQDG-UHFFFAOYSA-N
M.W :	539.86	Pubchem ID :	9893474
Synonyms :	TBAT

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.47
Num. rotatable bonds :	15
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	167.6
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-1.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.72
Log Po/w (WLOGP) :	8.89
Log Po/w (MLOGP) :	3.86
Log Po/w (SILICOS-IT) :	4.71
Consensus Log Po/w :	5.84

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.93
Solubility :	0.0000000632 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble
Log S (Ali) :	-11.71
Solubility :	0.000000001 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-6.35
Solubility :	0.000242 mg/ml ; 0.000000449 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.0

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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