N-Boc-2-(4-Bromophenyl)ethylamine

Introduction

CAS No. :	120157-97-3	MDL No. :	MFCD08443684
Formula :	C13H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MRQBIMZMDWOQLF-UHFFFAOYSA-N
M.W :	300.19	Pubchem ID :	14221818
Synonyms :		Chemical Name :	N-Boc-2-(4-Bromophenyl)ethylamine

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	6
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.46
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.15
Log Po/w (XLOGP3) :	3.58
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0453 mg/ml ; 0.000151 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0255 mg/ml ; 0.0000849 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.0
Solubility :	0.00301 mg/ml ; 0.00001 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

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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