1,9-Dihydro-6H-purin-6-one

Introduction

CAS No. :	68-94-0	MDL No. :	MFCD00005725
Formula :	C5H4N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FDGQSTZJBFJUBT-UHFFFAOYSA-N
M.W :	136.11	Pubchem ID :	135398638
Synonyms :	Purin-6-ol;Sarcine;1,7-Dihydro-6H-purin-6-one;NSC 129419;NSC 14665;6-Hydroxypurine	Chemical Name :	1,9-Dihydro-6H-purin-6-one

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.51
TPSA :	74.43 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) :	-7.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.04
Log Po/w (XLOGP3) :	-0.49
Log Po/w (WLOGP) :	-0.35
Log Po/w (MLOGP) :	-0.77
Log Po/w (SILICOS-IT) :	1.33
Consensus Log Po/w :	-0.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.04
Solubility :	12.4 mg/ml ; 0.091 mol/l
Class :	Very soluble
Log S (Ali) :	-0.61
Solubility :	33.7 mg/ml ; 0.248 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.04
Solubility :	1.24 mg/ml ; 0.00908 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.59

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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