5-Bromo-N,N,N-trimethylpentan-1-aminium bromide

Introduction

CAS No. :	15008-33-0	MDL No. :	MFCD00545102
Formula :	C8H19Br2N	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GEIHNRASRNQTDE-UHFFFAOYSA-M
M.W :	289.05	Pubchem ID :	11098210
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.74
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) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.85
Log Po/w (XLOGP3) :	3.08
Log Po/w (WLOGP) :	-0.74
Log Po/w (MLOGP) :	-0.55
Log Po/w (SILICOS-IT) :	1.83
Consensus Log Po/w :	0.55

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.165 mg/ml ; 0.000572 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.517 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0303 mg/ml ; 0.000105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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

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