2,5-Diaminopyrimidine-4,6-diol

Introduction

CAS No. :	40769-69-5	MDL No. :	MFCD02094729
Formula :	C4H6N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HWSJQFCTYLBBOF-UHFFFAOYSA-N
M.W :	142.12	Pubchem ID :	2733981
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.89
TPSA :	118.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.57
Log Po/w (XLOGP3) :	-0.87
Log Po/w (WLOGP) :	-0.93
Log Po/w (MLOGP) :	-2.01
Log Po/w (SILICOS-IT) :	-1.28
Consensus Log Po/w :	-0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.62
Solubility :	34.3 mg/ml ; 0.242 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	10.5 mg/ml ; 0.0737 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.24
Solubility :	247.0 mg/ml ; 1.74 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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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