3-(Furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H,7H)-dione

Introduction

CAS No. :	80288-49-9	MDL No. :	MFCD00153799
Formula :	C12H12N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KGQZGCIVHYLPBH-UHFFFAOYSA-N
M.W :	260.25	Pubchem ID :	3433
Synonyms :		Chemical Name :	3-(Furan-2-ylmethyl)-1,8-dimethyl-1H-purine-2,6(3H,7H)-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.86
TPSA :	85.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.37
Log Po/w (MLOGP) :	0.01
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	0.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.46 mg/ml ; 0.00561 mol/l
Class :	Soluble
Log S (Ali) :	-1.99
Solubility :	2.69 mg/ml ; 0.0103 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.24
Solubility :	0.149 mg/ml ; 0.000571 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.59

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