6-(Benzyloxy)-7H-purin-2-amine

Introduction

CAS No. :	19916-73-5	MDL No. :
Formula :	C12H11N5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRWMERLEINMZFT-UHFFFAOYSA-N
M.W :	241.25	Pubchem ID :	4578
Synonyms :	NSC 637037;O6-BG;CCRIS 9383;O(6)-Benzylguanine	Chemical Name :	6-(Benzyloxy)-7H-purin-2-amine

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	67.07
TPSA :	89.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.36
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.24
Log Po/w (SILICOS-IT) :	1.6
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.73
Solubility :	0.448 mg/ml ; 0.00186 mol/l
Class :	Soluble
Log S (Ali) :	-3.04
Solubility :	0.218 mg/ml ; 0.000905 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.48
Solubility :	0.00806 mg/ml ; 0.0000334 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

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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