1563-56-0|(2-Amino-5-bromophenyl)(pyridin-2-yl)methanone

Introduction

CAS No. :	1563-56-0	MDL No. :	MFCD07780283
Formula :	C12H9BrN2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KHVZPFKJBLTYCC-UHFFFAOYSA-N
M.W :	277.12	Pubchem ID :	73807
Synonyms :		Chemical Name :	(2-Amino-5-bromophenyl)(pyridin-2-yl)methanone

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	66.22
TPSA :	55.98 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	2.79
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.93
Solubility :	0.0327 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0323 mg/ml ; 0.000117 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00289 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P301+P312+P330-P302+P352	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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