(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol hydrate

Introduction

CAS No. :	24356-66-9	MDL No. :	MFCD00150980
Formula :	C10H15N5O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTHWFVSEMLMLKT-CAMOTBBTSA-N
M.W :	285.26	Pubchem ID :	32326
Synonyms :	Spongoadenosine monohydrate;Vira-A monohydrate	Chemical Name :	(2R,3S,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol hydrate

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	65.72
TPSA :	148.77 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) :	-9.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.97
Log Po/w (XLOGP3) :	-1.52
Log Po/w (WLOGP) :	-2.36
Log Po/w (MLOGP) :	-3.09
Log Po/w (SILICOS-IT) :	-2.37
Consensus Log Po/w :	-1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.85
Solubility :	40.1 mg/ml ; 0.141 mol/l
Class :	Very soluble
Log S (Ali) :	-1.1
Solubility :	22.8 mg/ml ; 0.0798 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.41
Solubility :	732.0 mg/ml ; 2.56 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.97

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	2811
Hazard Statements:	H360	Packing Group:	Ⅲ
GHS Pictogram:

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