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

Introduction

CAS No. :	64542-91-2	MDL No. :	MFCD30729982
Formula :	C12H11N5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	REPIAJURENEHOZ-UHFFFAOYSA-N
M.W :	257.31	Pubchem ID :	4038089
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	72.3
TPSA :	105.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.83
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.08
Log Po/w (MLOGP) :	1.46
Log Po/w (SILICOS-IT) :	2.16
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.174 mg/ml ; 0.000675 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0295 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.84
Solubility :	0.00369 mg/ml ; 0.0000143 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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