N-Methyl-N,N-dioctyloctan-1-aminium bis((trifluoromethyl)sulfonyl)amide

Introduction

CAS No. :	375395-33-8	MDL No. :	MFCD08275364
Formula :	C27H54F6N2O4S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LAGQNGWYNLUQRI-UHFFFAOYSA-N
M.W :	648.85	Pubchem ID :	16211009
Synonyms :		Chemical Name :	N-Methyl-N,N-dioctyloctan-1-aminium bis((trifluoromethyl)sulfonyl)amide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	25
Num. H-bond acceptors :	11.0
Num. H-bond donors :	0.0
Molar Refractivity :	158.06
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) :	-1.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	11.85
Log Po/w (WLOGP) :	14.26
Log Po/w (MLOGP) :	1.88
Log Po/w (SILICOS-IT) :	8.69
Consensus Log Po/w :	7.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-9.68
Solubility :	0.000000136 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble
Log S (Ali) :	-13.63
Solubility :	0.0 mg/ml ; 0.0 mol/l
Class :	Insoluble
Log S (SILICOS-IT) :	-9.93
Solubility :	0.0000000761 mg/ml ; 0.0000000001 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.8

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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