Ethyl nitroacetate

Introduction

CAS No. :	626-35-7	MDL No. :	MFCD00007403
Formula :	C4H7NO4	Boiling Point :	-
Linear Structure Formula :	O2NCH2COOC2H5	InChI Key :	FTKASJMIPSSXBP-UHFFFAOYSA-N
M.W :	133.10	Pubchem ID :	69379
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	30.73
TPSA :	72.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.94
Log Po/w (XLOGP3) :	0.48
Log Po/w (WLOGP) :	-0.17
Log Po/w (MLOGP) :	-0.9
Log Po/w (SILICOS-IT) :	-1.55
Consensus Log Po/w :	-0.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	26.3 mg/ml ; 0.198 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	3.63 mg/ml ; 0.0273 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.11
Solubility :	102.0 mg/ml ; 0.769 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P210-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235	UN#:	N/A
Hazard Statements:	H315-H319-H227	Packing Group:	N/A
GHS Pictogram:

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