alpha-(2-Bromophenyl)benzylamine

Introduction

CAS No. :	55095-15-3	MDL No. :	MFCD09731160
Formula :	C13H12BrN	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SPVWGVSMLZCEQX-UHFFFAOYSA-N
M.W :	262.15	Pubchem ID :	16784425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.3
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.5
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.51
Consensus Log Po/w :	3.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0313 mg/ml ; 0.00012 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.108 mg/ml ; 0.00041 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.46
Solubility :	0.000913 mg/ml ; 0.00000348 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.23

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

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