2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one

Introduction

CAS No. :	59277-89-3	MDL No. :	MFCD00057880
Formula :	C8H11N5O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MKUXAQIIEYXACX-UHFFFAOYSA-N
M.W :	225.20	Pubchem ID :	135398513
Synonyms :	Aciclovir;Acycloguanosine;NSC 645011;ACV;BW 248U	Chemical Name :	2-Amino-9-((2-hydroxyethoxy)methyl)-1H-purin-6(9H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	55.68
TPSA :	119.05 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) :	-8.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.24
Log Po/w (XLOGP3) :	-1.56
Log Po/w (WLOGP) :	-1.48
Log Po/w (MLOGP) :	-1.83
Log Po/w (SILICOS-IT) :	-0.57
Consensus Log Po/w :	-1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.41
Solubility :	88.5 mg/ml ; 0.393 mol/l
Class :	Very soluble
Log S (Ali) :	-0.43
Solubility :	83.2 mg/ml ; 0.369 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.28
Solubility :	11.9 mg/ml ; 0.0528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.47

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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