Methyl 2-(5-nitropyridin-2-yl)acetate

Introduction

CAS No. :	292600-22-7	MDL No. :	MFCD15526724
Formula :	C8H8N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HWAYALCUMDVEIK-UHFFFAOYSA-N
M.W :	196.16	Pubchem ID :	51341867
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.92
TPSA :	85.01 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) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	-0.63
Log Po/w (SILICOS-IT) :	-0.6
Consensus Log Po/w :	0.23

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.37
Solubility :	8.41 mg/ml ; 0.0429 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.39 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.52 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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