Methyl 2-nitroacetate

Introduction

CAS No. :	2483-57-0	MDL No. :	MFCD00075480
Formula :	C3H5NO4	Boiling Point :	-
Linear Structure Formula :	NO2CH2COOCH3	InChI Key :	ALBSWLMUHHZLLR-UHFFFAOYSA-N
M.W :	119.08	Pubchem ID :	17206
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	25.93
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) :	-6.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.52
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	-0.56
Log Po/w (MLOGP) :	-1.35
Log Po/w (SILICOS-IT) :	-1.77
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.45
Solubility :	42.3 mg/ml ; 0.355 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	7.87 mg/ml ; 0.0661 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.31
Solubility :	241.0 mg/ml ; 2.03 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine