Ethyl 2-(6-nitropyridin-3-yl)acetate

Introduction

CAS No. :	415912-99-1	MDL No. :	MFCD26392644
Formula :	C9H10N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ASKOALZZOBHQNZ-UHFFFAOYSA-N
M.W :	210.19	Pubchem ID :	21300451
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.73
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) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.25
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.1
Log Po/w (MLOGP) :	0.5
Log Po/w (SILICOS-IT) :	-0.25
Consensus Log Po/w :	0.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.85
Solubility :	2.99 mg/ml ; 0.0142 mol/l
Class :	Very soluble
Log S (Ali) :	-2.55
Solubility :	0.592 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	1.06 mg/ml ; 0.00504 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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

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