1-(2-Bromoethyl)-4-methylpiperazine dihydrobromide

Introduction

CAS No. :	5845-28-3	MDL No. :	MFCD12068401
Formula :	C7H17Br3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XIFKYGQDQHQYND-UHFFFAOYSA-N
M.W :	368.94	Pubchem ID :	53429565
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.22
TPSA :	6.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	1.19
Consensus Log Po/w :	1.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0661 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.988 mg/ml ; 0.00268 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.72
Solubility :	7.08 mg/ml ; 0.0192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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