7H-Purine-6-thiol hydrate

Introduction

CAS No. :	6112-76-1	MDL No. :	MFCD03854445
Formula :	C5H6N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WFFQYWAAEWLHJC-UHFFFAOYSA-N
M.W :	170.19	Pubchem ID :	2724350
Synonyms :	6-Mercaptopurine monohydrate;Mercaptopurine hydrate;6-MP;6-Mercaptopurine (hydrate);6-MP hydrate	Chemical Name :	7H-Purine-6-thiol hydrate

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	41.98
TPSA :	102.49 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) :	-7.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.35
Log Po/w (XLOGP3) :	0.27
Log Po/w (WLOGP) :	0.58
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	0.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	3.63 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (Ali) :	-1.98
Solubility :	1.77 mg/ml ; 0.0104 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	0.937 mg/ml ; 0.00551 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335-H351-H361	Packing Group:	N/A
GHS Pictogram:

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