N-(2-Bromoethyl)-1,3-propanediamine dihydrobromide

Introduction

CAS No. :	23545-42-8	MDL No. :	MFCD00460336
Formula :	C5H15Br3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QJWQDMBGXNKPAS-UHFFFAOYSA-N
M.W :	342.90	Pubchem ID :	13354961
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	59.61
TPSA :	38.05 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) :	-7.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.91
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	1.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.496 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	1.6 mg/ml ; 0.00465 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	1.22 mg/ml ; 0.00356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.22

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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