N,O-Bis(trimethylsilyl)trifluoroacetamide

Introduction

CAS No. :	25561-30-2	MDL No. :	MFCD00008269
Formula :	C8H18F3NOSi2	Boiling Point :	-
Linear Structure Formula :	CF3CON(Si(CH3)3)2	InChI Key :	-
M.W :	257.40	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.27
TPSA :	21.59 Ų

Pharmacokinetics

GI absorption :	High
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) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	4.36
Log Po/w (WLOGP) :	4.89
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.031 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00761 mg/ml ; 0.0000296 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.188 mg/ml ; 0.000731 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.1

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P210-P280-P370+P378-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310	UN#:	2924
Hazard Statements:	H314-H225	Packing Group:	Ⅱ
GHS Pictogram:

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