Methyl 2-(4-bromo-2-nitrophenyl)-2-(hydroxyimino)acetate

Introduction

CAS No. :	1628563-38-1	MDL No. :	MFCD28134474
Formula :	C9H7BrN2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DBFMDFCETKWFBB-FLIBITNWSA-N
M.W :	303.07	Pubchem ID :	86280284
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.24
TPSA :	104.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	2.98
Log Po/w (WLOGP) :	1.71
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	-0.08
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.59
Solubility :	0.0773 mg/ml ; 0.000255 mol/l
Class :	Soluble
Log S (Ali) :	-4.84
Solubility :	0.00436 mg/ml ; 0.0000144 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.86 mg/ml ; 0.00614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

Signal Word:	Danger	Class:	4.1,6.1
Precautionary Statements:	P280-P210-P240-P264-P270-P301+P310-P330-P370+P378-P403+P233-P405-P501	UN#:	2926
Hazard Statements:	H228-H301-H317-H319-H372	Packing Group:	Ⅲ
GHS Pictogram:

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