2-Amino-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

Introduction

CAS No. :	65996-58-9	MDL No. :
Formula :	C6H6N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FFYPRJYSJODFFD-UHFFFAOYSA-N
M.W :	150.14	Pubchem ID :	135461003
Synonyms :		Chemical Name :	2-Amino-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.12
TPSA :	87.56 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) :	-7.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	-0.76
Log Po/w (WLOGP) :	-0.16
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	1.0
Consensus Log Po/w :	-0.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.9
Solubility :	19.0 mg/ml ; 0.127 mol/l
Class :	Very soluble
Log S (Ali) :	-0.6
Solubility :	37.6 mg/ml ; 0.25 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.28 mg/ml ; 0.00855 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine