2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)aceta

Introduction

CAS No. :	1427782-89-5	MDL No. :	MFCD27937771
Formula :	C25H20N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QESQGTFWEQMCMH-UHFFFAOYSA-N
M.W :	472.58	Pubchem ID :	71601111
Synonyms :	PorcnInhibitorIII;Wnt Pathway Inhibitor XIX	Chemical Name :	2-((4-Oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(5-phenylpyridin-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.19
TPSA :	127.48 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.09
Log Po/w (XLOGP3) :	4.52
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	3.68
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.69
Solubility :	0.000957 mg/ml ; 0.00000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.92
Solubility :	0.000057 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.94
Solubility :	0.00000054 mg/ml ; 0.0000000011 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.79

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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