2-Bromo-1-(3,3-dinitroazetidin-1-yl)ethan-1-one

Introduction

CAS No. :	925206-65-1	MDL No. :	MFCD25976849
Formula :	C5H6BrN3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JODKFOVZURLVTG-UHFFFAOYSA-N
M.W :	268.02	Pubchem ID :	15950826
Synonyms :	ABDNAZ	Chemical Name :	2-Bromo-1-(3,3-dinitroazetidin-1-yl)ethan-1-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.16
TPSA :	111.95 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.06
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	-0.91
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	-3.17
Consensus Log Po/w :	-1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.24
Solubility :	15.3 mg/ml ; 0.057 mol/l
Class :	Very soluble
Log S (Ali) :	-1.91
Solubility :	3.28 mg/ml ; 0.0122 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.0
Solubility :	266.0 mg/ml ; 0.993 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P501-P270-P240-P210-P241-P264-P280-P370+P378-P301+P310+P330-P405	UN#:	2926
Hazard Statements:	H301-H228-H341	Packing Group:	Ⅱ
GHS Pictogram:

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