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

Introduction

CAS No. :	244014-85-5	MDL No. :	MFCD00204059
Formula :	C8H7N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PSFBMJMQOVCYFD-UHFFFAOYSA-N
M.W :	209.23	Pubchem ID :	2759783
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.1
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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.28
Log Po/w (WLOGP) :	1.07
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	1.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.29
Solubility :	1.08 mg/ml ; 0.00516 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.161 mg/ml ; 0.000772 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.32
Solubility :	0.997 mg/ml ; 0.00476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.64

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H319	Packing Group:
GHS Pictogram:

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