3,7-dihydro-6H-purine-6-thione

Introduction

CAS No. :	50-44-2	MDL No. :	MFCD00233552
Formula :	C5H4N4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GLVAUDGFNGKCSF-UHFFFAOYSA-N
M.W :	152.18	Pubchem ID :	667490
Synonyms :	6-MP;Mercaptopurine;6-thiopurine;6-Thiohypoxanthine	Chemical Name :	3,7-dihydro-6H-purine-6-thione

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.07
TPSA :	89.45 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) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	0.01
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	-0.75
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	5.33 mg/ml ; 0.035 mol/l
Class :	Very soluble
Log S (Ali) :	-1.44
Solubility :	5.52 mg/ml ; 0.0363 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.838 mg/ml ; 0.00551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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