1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea

Introduction

CAS No. :	508186-14-9	MDL No. :	MFCD03232237
Formula :	C20H18N4O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTPVNWVUAGMHEJ-UHFFFAOYSA-N
M.W :	410.51	Pubchem ID :	2300455
Synonyms :	Acetyl-CoA Synthase Inhibitor;ACSS2 inhibitor;Ac-CoA Synthase Inhibitor I;ACSS-1;VY-3-249;MDK6149;ACCS2 Inhibitor	Chemical Name :	1-(2,3-Di(thiophen-2-yl)quinoxalin-6-yl)-3-(2-methoxyethyl)urea

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.37
TPSA :	132.62 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.11
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	4.66
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	5.38
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0282 mg/ml ; 0.0000688 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.26
Solubility :	0.00224 mg/ml ; 0.00000546 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.8
Solubility :	0.00000646 mg/ml ; 0.0000000157 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.27

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

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