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

Introduction

CAS No. :	73000-30-3	MDL No. :	MFCD20697420
Formula :	C6H11N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UJQPJAJZBUCJIB-UHFFFAOYSA-N
M.W :	185.25	Pubchem ID :	71402159
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	51.77
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.2
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	0.36
Log Po/w (MLOGP) :	-0.41
Log Po/w (SILICOS-IT) :	-0.37
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) :	-1.25
Solubility :	10.4 mg/ml ; 0.056 mol/l
Class :	Very soluble
Log S (Ali) :	-2.3
Solubility :	0.919 mg/ml ; 0.00496 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.48
Solubility :	6.15 mg/ml ; 0.0332 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.4

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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