1H-Purine-2,6(3H,9H)-dithione

Introduction

CAS No. :	5437-25-2	MDL No. :	MFCD00022644
Formula :	C5H4N4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQPMXSMUUILNFZ-UHFFFAOYSA-N
M.W :	184.24	Pubchem ID :	1268252
Synonyms :	2,6-Dimercaptopurine	Chemical Name :	1H-Purine-2,6(3H,9H)-dithione

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	46.46
TPSA :	124.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.29
Log Po/w (XLOGP3) :	0.45
Log Po/w (WLOGP) :	1.68
Log Po/w (MLOGP) :	-0.83
Log Po/w (SILICOS-IT) :	4.37
Consensus Log Po/w :	1.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.48 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-2.63
Solubility :	0.431 mg/ml ; 0.00234 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.39
Solubility :	0.754 mg/ml ; 0.00409 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	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