(2R,3R,3aS,9aR)-3-Hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyr

Introduction

CAS No. :	3736-77-4	MDL No. :	MFCD00004945
Formula :	C9H10N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UUGITDASWNOAGG-CCXZUQQUSA-N
M.W :	226.19	Pubchem ID :	806138
Synonyms :	2,2'-Cyclouridine;O2,2'-Cyclouridine;Cyclouridine;736-77-4	Chemical Name :	(2R,3R,3aS,9aR)-3-Hydroxy-2-(hydroxymethyl)-2,3,3a,9a-tetrahydro-6H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.85
TPSA :	93.81 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) :	-9.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.77
Log Po/w (XLOGP3) :	-2.46
Log Po/w (WLOGP) :	-2.07
Log Po/w (MLOGP) :	-1.1
Log Po/w (SILICOS-IT) :	-1.24
Consensus Log Po/w :	-1.22

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.1
Solubility :	282.0 mg/ml ; 1.25 mol/l
Class :	Highly soluble
Log S (Ali) :	1.03
Solubility :	2430.0 mg/ml ; 10.8 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.34
Solubility :	497.0 mg/ml ; 2.2 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.91

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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