2,5,6-Triaminopyrimidin-4(3H)-one sulfate

Introduction

CAS No. :	35011-47-3	MDL No. :	MFCD23099603
Formula :	C4H9N5O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSKNEEODWFLVFF-UHFFFAOYSA-N
M.W :	239.21	Pubchem ID :	135443549
Synonyms :		Chemical Name :	2,5,6-Triaminopyrimidin-4(3H)-one sulfate

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	52.29
TPSA :	206.79 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-10.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.88
Log Po/w (XLOGP3) :	-3.62
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-2.83
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-2.05

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	4.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.66
Solubility :	1100.0 mg/ml ; 4.59 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.14
Solubility :	174.0 mg/ml ; 0.729 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.46
Solubility :	83.5 mg/ml ; 0.349 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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

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