5,6-Diamino-3-methyl-2-(methylthio)pyrimidin-4(3H)-one

Introduction

CAS No. :	39008-28-1	MDL No. :	MFCD02091208
Formula :	C6H10N4OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DKIXTKJRMXEYST-UHFFFAOYSA-N
M.W :	186.24	Pubchem ID :	181605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.29
TPSA :	112.23 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) :	-7.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	-0.54
Log Po/w (WLOGP) :	-0.32
Log Po/w (MLOGP) :	-0.36
Log Po/w (SILICOS-IT) :	-0.42
Consensus Log Po/w :	-0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	20.5 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (Ali) :	-1.35
Solubility :	8.36 mg/ml ; 0.0449 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.9
Solubility :	23.3 mg/ml ; 0.125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.23

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

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