N,N-Dibutyl-N-methylbutan-1-aminium bis((trifluoromethyl)sulfonyl)amide

Introduction

CAS No. :	405514-94-5	MDL No. :	MFCD12761447
Formula :	C15H30F6N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XALVHDZWUBSWES-UHFFFAOYSA-N
M.W :	480.53	Pubchem ID :	44630019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	13
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	100.38
TPSA :	85.04 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.35
Log Po/w (WLOGP) :	9.58
Log Po/w (MLOGP) :	-0.65
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	3.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.00224 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.89
Solubility :	0.0000621 mg/ml ; 0.000000129 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00355 mg/ml ; 0.00000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.35

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

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