2-(Ethylthio)-9H-purin-6-amine

Introduction

CAS No. :	33436-90-7	MDL No. :	MFCD20661932
Formula :	C7H9N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYUJKXQJBKRXFI-UHFFFAOYSA-N
M.W :	195.25	Pubchem ID :	3989519
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.62
TPSA :	105.78 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	1.16
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.77 mg/ml ; 0.00908 mol/l
Class :	Soluble
Log S (Ali) :	-2.78
Solubility :	0.325 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.377 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

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:

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