6-Amino-1,3-dihydro-2H-purin-2-one

Introduction

CAS No. :	3373-53-3	MDL No. :	MFCD00142931
Formula :	C5H5N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DRAVOWXCEBXPTN-UHFFFAOYSA-N
M.W :	151.13	Pubchem ID :	76900
Synonyms :	Crotonoside;2-Oxoadenine;NSC 241501;2-Hydroxyadenine;2-hydroxy-6-Aminopurine	Chemical Name :	6-Amino-1,3-dihydro-2H-purin-2-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	38.91
TPSA :	100.45 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) :	-8.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.49
Log Po/w (XLOGP3) :	-1.65
Log Po/w (WLOGP) :	-0.76
Log Po/w (MLOGP) :	-1.31
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	-0.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.34
Solubility :	68.6 mg/ml ; 0.454 mol/l
Class :	Very soluble
Log S (Ali) :	0.05
Solubility :	170.0 mg/ml ; 1.13 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.04 mg/ml ; 0.0201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

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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