Methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate

Introduction

CAS No. :	111042-89-8	MDL No. :	MFCD00174679
Formula :	C9H8N2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	STCNNBXPNILVDE-UHFFFAOYSA-N
M.W :	208.24	Pubchem ID :	2820896
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.3
TPSA :	93.45 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	1.67
Log Po/w (MLOGP) :	0.76
Log Po/w (SILICOS-IT) :	2.23
Consensus Log Po/w :	1.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.9
Solubility :	0.263 mg/ml ; 0.00126 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0288 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.421 mg/ml ; 0.00202 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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