3-Amino-6-thiophen-2-yl-4-trifluoromethyl-thieno[2,3-b]pyridine-2-carboxylic acid (4-fluoro-phenyl)-

Introduction

CAS No. :	313380-27-7	MDL No. :	MFCD01416826
Formula :	C19H11F4N3OS2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZATJMMZPGVDUOM-UHFFFAOYSA-N
M.W :	437.43	Pubchem ID :	5175738
Synonyms :	NCGC00099374	Chemical Name :	3-Amino-6-thiophen-2-yl-4-trifluoromethyl-thieno[2,3-b]pyridine-2-carboxylic acid (4-fluoro-phenyl)-amide

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.05
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	106.51
TPSA :	124.49 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	7.41
Log Po/w (MLOGP) :	3.83
Log Po/w (SILICOS-IT) :	6.67
Consensus Log Po/w :	5.32

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.27
Solubility :	0.000237 mg/ml ; 0.000000541 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.99
Solubility :	0.00000451 mg/ml ; 0.0000000103 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.97
Solubility :	0.00000471 mg/ml ; 0.0000000108 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338-P337+P313	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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