2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

Introduction

CAS No. :	1435467-37-0	MDL No. :	MFCD30533689
Formula :	C13H12ClN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ICYNYWFGIDGBRD-UHFFFAOYSA-N
M.W :	325.77	Pubchem ID :	71571306
Synonyms :		Chemical Name :	2-(6-(5-Chloro-2-methoxyphenyl)-4-oxo-2-thioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	81.8
TPSA :	122.2 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) :	-7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.99
Log Po/w (WLOGP) :	1.72
Log Po/w (MLOGP) :	0.57
Log Po/w (SILICOS-IT) :	3.31
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.742 mg/ml ; 0.00228 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.233 mg/ml ; 0.000717 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.08
Solubility :	0.0273 mg/ml ; 0.0000839 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.57

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

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