2-Amino-7-methyl-1H-purin-6(7H)-one

Introduction

CAS No. :	578-76-7	MDL No. :	MFCD00038003
Formula :	C6H7N5O	Boiling Point :	-
Linear Structure Formula :	N4C5H2O(NH2)CH3	InChI Key :	FZWGECJQACGGTI-UHFFFAOYSA-N
M.W :	165.15	Pubchem ID :	135398679
Synonyms :	Epiguanine;NSC 19647;NSC 193444;N7-Methylguanine;2-Amino-7-methylhypoxanthine	Chemical Name :	2-Amino-7-methyl-1H-purin-6(7H)-one

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	43.82
TPSA :	89.59 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) :	-8.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.23
Log Po/w (XLOGP3) :	-1.12
Log Po/w (WLOGP) :	-0.75
Log Po/w (MLOGP) :	-0.53
Log Po/w (SILICOS-IT) :	-0.1
Consensus Log Po/w :	-0.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.71
Solubility :	32.0 mg/ml ; 0.193 mol/l
Class :	Very soluble
Log S (Ali) :	-0.27
Solubility :	88.6 mg/ml ; 0.537 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.27
Solubility :	8.91 mg/ml ; 0.054 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

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:

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