3-Aminothieno[2,3-b]pyridine-2-carboxylic acid

Introduction

CAS No. :	58327-75-6	MDL No. :	MFCD03783349
Formula :	C8H6N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HGKGNTBBCCWIRD-UHFFFAOYSA-N
M.W :	194.21	Pubchem ID :	323535
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.98
TPSA :	104.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	1.93
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.45
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	1.36

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.71
Solubility :	0.382 mg/ml ; 0.00197 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0347 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.99
Solubility :	2.0 mg/ml ; 0.0103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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