N-Benzyl-2-bromo-N-(2-bromoethyl)ethanamine

Introduction

CAS No. :	24468-88-0	MDL No. :	MFCD01657317
Formula :	C11H15Br2N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NOCFCCNGOFVBDJ-UHFFFAOYSA-N
M.W :	321.05	Pubchem ID :	34259
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.27
TPSA :	3.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.14
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.13
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0488 mg/ml ; 0.000152 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.305 mg/ml ; 0.000949 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.44
Solubility :	0.00117 mg/ml ; 0.00000363 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338-P280	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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