2,5-Diaminopyrimidin-4(3H)-one

Introduction

CAS No. :	77994-12-8	MDL No. :	MFCD18427067
Formula :	C4H6N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BUXQSBATTZNERM-UHFFFAOYSA-N
M.W :	126.12	Pubchem ID :	14893038
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	33.67
TPSA :	97.79 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) :	-8.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.01
Log Po/w (XLOGP3) :	-1.77
Log Po/w (WLOGP) :	-1.05
Log Po/w (MLOGP) :	-1.41
Log Po/w (SILICOS-IT) :	-0.22
Consensus Log Po/w :	-0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.0
Solubility :	126.0 mg/ml ; 1.0 mol/l
Class :	Very soluble
Log S (Ali) :	0.23
Solubility :	215.0 mg/ml ; 1.71 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.8
Solubility :	20.0 mg/ml ; 0.158 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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