1-(2-Bromoethyl)piperidine hydrobromide

Introduction

CAS No. :	89796-22-5	MDL No. :	MFCD00463352
Formula :	C7H15Br2N	Boiling Point :	-
Linear Structure Formula :	N(CH2)4(CH2)3Br·HBr	InChI Key :	RIOIXQFVMBDUGI-UHFFFAOYSA-N
M.W :	273.01	Pubchem ID :	12440783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.37
TPSA :	3.24 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 :	No
Log Kp (skin permeation) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	2.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.0817 mg/ml ; 0.000299 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.209 mg/ml ; 0.000765 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	1.47 mg/ml ; 0.00538 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

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

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