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

Introduction

CAS No. :	635-39-2	MDL No. :	MFCD00213670
Formula :	C5H6ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBAOFQIOOBQLHE-UHFFFAOYSA-N
M.W :	187.59	Pubchem ID :	135436483
Synonyms :		Chemical Name :	2-Amino-1H-purin-6(7H)-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	12
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 :	45.88
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) :	-7.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	-0.27
Log Po/w (WLOGP) :	0.04
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.39
Solubility :	7.68 mg/ml ; 0.0409 mol/l
Class :	Very soluble
Log S (Ali) :	-1.38
Solubility :	7.81 mg/ml ; 0.0416 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	3.77 mg/ml ; 0.0201 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

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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