9-(Tetrahydrofuran-2-yl)-9H-purin-6-amine

Introduction

CAS No. :	17318-31-9	MDL No. :	MFCD00210216
Formula :	C9H11N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UKHMZCMKHPHFOT-UHFFFAOYSA-N
M.W :	205.22	Pubchem ID :	5270
Synonyms :	NSC 53339;9-(tetrahydrofuran-2-yl)-9h-purin-6-amine;SQ 22,536. NSC 53339	Chemical Name :	9-(Tetrahydrofuran-2-yl)-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.44
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.38
TPSA :	78.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	0.4
Log Po/w (WLOGP) :	0.4
Log Po/w (MLOGP) :	-0.25
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	0.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	3.71 mg/ml ; 0.0181 mol/l
Class :	Very soluble
Log S (Ali) :	-1.62
Solubility :	4.9 mg/ml ; 0.0239 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.61
Solubility :	5.07 mg/ml ; 0.0247 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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