(S)-N-Boc-1-(3-bromophenyl)ethylamine

Introduction

CAS No. :	477312-85-9	MDL No. :	MFCD09038008
Formula :	C13H18BrNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WWNQMGYJYMXOEU-VIFPVBQESA-N
M.W :	300.19	Pubchem ID :	56971804
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.46
Num. rotatable bonds :	5
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 :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.26
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	2.95
Consensus Log Po/w :	3.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.85
Solubility :	0.0424 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (Ali) :	-4.01
Solubility :	0.0294 mg/ml ; 0.000098 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.62
Solubility :	0.00712 mg/ml ; 0.0000237 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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