6-Thioguanosine

Introduction

CAS No. :	85-31-4	MDL No. :	MFCD00005736
Formula :	C10H13N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTDJAMXESTUWLO-UUOKFMHZSA-N
M.W :	299.31	Pubchem ID :	2724387
Synonyms :	6-Mercaptoguanosine

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	70.06
TPSA :	174.53 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-9.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.09
Log Po/w (XLOGP3) :	-1.29
Log Po/w (WLOGP) :	-1.63
Log Po/w (MLOGP) :	-2.8
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	24.7 mg/ml ; 0.0824 mol/l
Class :	Very soluble
Log S (Ali) :	-1.88
Solubility :	3.97 mg/ml ; 0.0133 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.31
Solubility :	611.0 mg/ml ; 2.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.92

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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