38923-08-9 Ethyl 6-nitroimidazo[1,2-a]pyridine-2-carboxylate

Introduction

CAS No. :	38923-08-9	MDL No. :	MFCD05864803
Formula :	C10H9N3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XOXFLWMGZPJKAF-UHFFFAOYSA-N
M.W :	235.20	Pubchem ID :	12558381
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.1
TPSA :	89.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.42
Log Po/w (MLOGP) :	-0.03
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.396 mg/ml ; 0.00168 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0527 mg/ml ; 0.000224 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.96
Solubility :	2.61 mg/ml ; 0.0111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

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