1-(2-Amino-6-bromophenyl)ethanone

Introduction

CAS No. :	55830-09-6	MDL No. :	MFCD18389334
Formula :	C8H8BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QZKHKNFJKGIVJB-UHFFFAOYSA-N
M.W :	214.06	Pubchem ID :	66936085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.74
TPSA :	43.09 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.75
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.24
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.11
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.287 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-2.71
Solubility :	0.419 mg/ml ; 0.00196 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.125 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312-P304+P340+P312-P363-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H332	Packing Group:	Ⅲ
GHS Pictogram:

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