6-((4-(Aminomethyl)benzyl)oxy)-7H-purin-2-amine

Introduction

CAS No. :	674799-96-3	MDL No. :	MFCD22577247
Formula :	C13H14N6O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UINSGVKWAFJDPI-UHFFFAOYSA-N
M.W :	270.29	Pubchem ID :	25149605
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.15
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.74
TPSA :	115.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.38
Log Po/w (XLOGP3) :	0.41
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.53
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	2.33 mg/ml ; 0.00861 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	1.06 mg/ml ; 0.00392 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.52
Solubility :	0.00824 mg/ml ; 0.0000305 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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