2-Amino-1H-purin-6(7H)-one

Introduction

CAS No. :	73-40-5	MDL No. :	MFCD00071533
Formula :	C5H5N5O	Boiling Point :	-
Linear Structure Formula :	(C5H3N4)(O)NH2	InChI Key :	UYTPUPDQBNUYGX-UHFFFAOYSA-N
M.W :	151.13	Pubchem ID :	135398634
Synonyms :		Chemical Name :	2-Amino-1H-purin-6(7H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.58
TPSA :	92.2 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) :	-8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-0.22
Log Po/w (XLOGP3) :	-1.71
Log Po/w (WLOGP) :	-3.28
Log Po/w (MLOGP) :	-1.14
Log Po/w (SILICOS-IT) :	0.68
Consensus Log Po/w :	-1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.3
Solubility :	302.0 mg/ml ; 2.0 mol/l
Class :	Highly soluble
Log S (Ali) :	0.29
Solubility :	293.0 mg/ml ; 1.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.47
Solubility :	50.6 mg/ml ; 0.335 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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