N-Decyl-N,N-dimethyldecan-1-aminium bromide

Introduction

CAS No. :	2390-68-3	MDL No. :	MFCD00012194
Formula :	C22H48BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UMGXUWVIJIQANV-UHFFFAOYSA-M
M.W :	406.53	Pubchem ID :	16957
Synonyms :		Chemical Name :	N-Decyl-N,N-dimethyldecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	18
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	119.17
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.5
Log Po/w (XLOGP3) :	4.45
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	7.36
Consensus Log Po/w :	3.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.043 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (Ali) :	-4.17
Solubility :	0.0276 mg/ml ; 0.0000678 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.74
Solubility :	0.000000731 mg/ml ; 0.0000000018 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.95

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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