(2R,3R,3aS,9aR)-3-Hydroxy-2-(hydroxymethyl)-7-methyl-3,3a-dihydro-2H-furo[2',3':4,5]oxazolo[3,2-a]py

Introduction

CAS No. :	22423-26-3	MDL No. :	MFCD00233555
Formula :	C10H12N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLLOAUCNUMYOQI-JAGXHNFQSA-N
M.W :	240.21	Pubchem ID :	168045
Synonyms :	2,2'-Anhydro-5-methyluridine	Chemical Name :	(2R,3R,3aS,9aR)-3-Hydroxy-2-(hydroxymethyl)-7-methyl-3,3a-dihydro-2H-furo[2',3':4,5]oxazolo[3,2-a]pyrimidin-6(9aH)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	54.82
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) :	-9.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-2.08
Log Po/w (WLOGP) :	-1.76
Log Po/w (MLOGP) :	-0.79
Log Po/w (SILICOS-IT) :	-0.78
Consensus Log Po/w :	-0.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.21
Solubility :	147.0 mg/ml ; 0.611 mol/l
Class :	Very soluble
Log S (Ali) :	0.64
Solubility :	1040.0 mg/ml ; 4.34 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.04
Solubility :	217.0 mg/ml ; 0.904 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

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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