6-Amino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Introduction

CAS No. :	1004-40-6	MDL No. :	MFCD00006077
Formula :	C4H5N3OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YFYYRKDBDBILSD-UHFFFAOYSA-N
M.W :	143.17	Pubchem ID :	1201441
Synonyms :		Chemical Name :	6-Amino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	36.65
TPSA :	106.76 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) :	-7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.47
Log Po/w (XLOGP3) :	-1.02
Log Po/w (WLOGP) :	0.02
Log Po/w (MLOGP) :	-0.94
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	0.13

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	37.8 mg/ml ; 0.264 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	26.4 mg/ml ; 0.184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.29
Solubility :	7.39 mg/ml ; 0.0516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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

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