4-Ethoxy-3-nitropyridine

Introduction

CAS No. :	1796-84-5	MDL No. :	MFCD00234959
Formula :	C7H8N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ABOSMHRLVUWEMT-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	356305
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.36
TPSA :	67.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	0.2
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.7
Solubility :	3.38 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (Ali) :	-2.04
Solubility :	1.55 mg/ml ; 0.0092 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.93
Solubility :	1.97 mg/ml ; 0.0117 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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