2-(Methylthio)thiazolo[4,5-d]pyrimidine-5,7-diol

Introduction

CAS No. :	87789-29-5	MDL No. :	N/A
Formula :	C6H5N3O2S2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SBVCEYFBMGKJKV-UHFFFAOYSA-N
M.W :	215.25	Pubchem ID :	6499361
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.98
TPSA :	132.67 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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.79
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	-0.31
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.75
Solubility :	0.384 mg/ml ; 0.00178 mol/l
Class :	Soluble
Log S (Ali) :	-4.19
Solubility :	0.0137 mg/ml ; 0.0000639 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-1.58
Solubility :	5.66 mg/ml ; 0.0263 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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