6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7H-purine-8(9H)-thione

Introduction

CAS No. :	3001-45-4	MDL No. :	N/A
Formula :	C10H13N5O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QILZVYQRHGBEAR-UUOKFMHZSA-N
M.W :	299.31	Pubchem ID :	10615718
Synonyms :		Chemical Name :	6-Amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7H-purine-8(9H)-thione

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) :	-9.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	-1.9
Log Po/w (WLOGP) :	-1.63
Log Po/w (MLOGP) :	-2.8
Log Po/w (SILICOS-IT) :	-0.76
Consensus Log Po/w :	-1.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.7
Solubility :	59.8 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (Ali) :	-1.24
Solubility :	17.0 mg/ml ; 0.0569 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 :	4.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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