Ethyl 7-aminothieno[2,3-b]pyrazine-6-carboxylate

Introduction

CAS No. :	56881-21-1	MDL No. :	MFCD00096361
Formula :	C9H9N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLBXHMLWNKGFAV-UHFFFAOYSA-N
M.W :	223.25	Pubchem ID :	2820821
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.91
TPSA :	106.34 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	1.46
Log Po/w (MLOGP) :	-0.07
Log Po/w (SILICOS-IT) :	2.06
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.69 mg/ml ; 0.00309 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.0712 mg/ml ; 0.000319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.73
Solubility :	0.419 mg/ml ; 0.00187 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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