5,6-Diaminopyrimidine-2,4-diol xsulfate

Introduction

CAS No. :	32014-70-3	MDL No. :	MFCD00023155
Formula :	C4H8N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	240.20	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	8.0
Num. H-bond donors :	6.0
Molar Refractivity :	49.11
TPSA :	201.26 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) :	-9.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.12
Log Po/w (XLOGP3) :	-2.25
Log Po/w (WLOGP) :	-0.5
Log Po/w (MLOGP) :	-3.29
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	149.0 mg/ml ; 0.62 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	8.66 mg/ml ; 0.0361 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	417.0 mg/ml ; 1.74 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.53

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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