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

Introduction

CAS No. :	1198-83-0	MDL No. :	MFCD01694488
Formula :	C6H7N5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FXGXEFXCWDTSQK-UHFFFAOYSA-N
M.W :	181.22	Pubchem ID :	94898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	47.81
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) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	0.6
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	-0.18
Log Po/w (SILICOS-IT) :	0.9
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.83
Solubility :	2.68 mg/ml ; 0.0148 mol/l
Class :	Very soluble
Log S (Ali) :	-2.4
Solubility :	0.729 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.3
Solubility :	0.9 mg/ml ; 0.00497 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.05

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

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