5,6-Diaminopyrimidin-4(3H)-one sulfate(2:1)

Introduction

CAS No. :	102783-18-6	MDL No. :	MFCD17216010
Formula :	C8H14N8O6S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SVJZVGHPJPXEJQ-UHFFFAOYSA-N
M.W :	350.31	Pubchem ID :	135445709
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	8.0
Molar Refractivity :	81.55
TPSA :	278.56 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) :	-11.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.8
Log Po/w (XLOGP3) :	-4.69
Log Po/w (WLOGP) :	-1.67
Log Po/w (MLOGP) :	-3.18
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-2.11

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	0.56
Solubility :	1260.0 mg/ml ; 3.6 mol/l
Class :	Highly soluble
Log S (Ali) :	-0.53
Solubility :	102.0 mg/ml ; 0.292 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	55.5 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

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

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