2-Ethoxy-5-nitropyridine

Introduction

CAS No. :	31594-45-3	MDL No. :	MFCD01646181
Formula :	C7H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LYDVDLYMQVSLQD-UHFFFAOYSA-N
M.W :	168.15	Pubchem ID :	295864
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 :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	1.39
Log Po/w (MLOGP) :	-0.21
Log Po/w (SILICOS-IT) :	-0.5
Consensus Log Po/w :	0.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.26
Solubility :	0.915 mg/ml ; 0.00544 mol/l
Class :	Soluble
Log S (Ali) :	-2.97
Solubility :	0.18 mg/ml ; 0.00107 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 :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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