2-((3-(2-Methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d

Introduction

CAS No. :	686772-17-8	MDL No. :	MFCD04457754
Formula :	C23H20N4O3S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RHUJMHOIQBDFQR-UHFFFAOYSA-N
M.W :	496.62	Pubchem ID :	2155264
Synonyms :	Inhibitor of Wnt Production-4	Chemical Name :	2-((3-(2-Methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)-N-(6-methylbenzo[d]thiazol-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.22
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	134.6
TPSA :	164.95 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	4.75
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	5.35
Consensus Log Po/w :	4.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.92
Solubility :	0.000596 mg/ml ; 0.0000012 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.94
Solubility :	0.00000565 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.86
Solubility :	0.00000687 mg/ml ; 0.0000000138 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.87

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

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