N,N,N-Trimethyldecan-1-aminium bromide

Introduction

CAS No. :	2082-84-0	MDL No. :	MFCD00041973
Formula :	C13H30BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PLMFYJJFUUUCRZ-UHFFFAOYSA-M
M.W :	280.29	Pubchem ID :	16388
Synonyms :		Chemical Name :	N,N,N-Trimethyldecan-1-aminium bromide

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	9
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.91
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) :	-8.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-2.97
Log Po/w (XLOGP3) :	-0.05
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	0.39
Log Po/w (SILICOS-IT) :	3.39
Consensus Log Po/w :	0.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.95
Solubility :	31.3 mg/ml ; 0.112 mol/l
Class :	Very soluble
Log S (Ali) :	0.5
Solubility :	888.0 mg/ml ; 3.17 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00207 mg/ml ; 0.00000738 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

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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