2-(Methylthio)pyrimidine-4,5,6-triamine

Introduction

CAS No. :	1431-40-9	MDL No. :	MFCD00023239
Formula :	C5H9N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTHYWCCCVXWRCA-UHFFFAOYSA-N
M.W :	171.22	Pubchem ID :	229266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.97
TPSA :	129.14 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) :	0.94
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	-0.03
Log Po/w (MLOGP) :	-0.78
Log Po/w (SILICOS-IT) :	-0.63
Consensus Log Po/w :	-0.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.03
Solubility :	15.9 mg/ml ; 0.093 mol/l
Class :	Very soluble
Log S (Ali) :	-1.92
Solubility :	2.06 mg/ml ; 0.012 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.07
Solubility :	14.6 mg/ml ; 0.0853 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:	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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