69075-42-9 1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-ethynylpyrimidine

Introduction

CAS No. :	69075-42-9	MDL No. :	MFCD00876719
Formula :	C11H12N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QCWBIPKYTBFWHH-FDDDBJFASA-N
M.W :	268.22	Pubchem ID :	14885960
Synonyms :		Chemical Name :	1-((2R,3R,4S,5R)-3,4-Dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-ethynylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	62.2
TPSA :	124.78 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) :	-9.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.84
Log Po/w (XLOGP3) :	-2.45
Log Po/w (WLOGP) :	-3.12
Log Po/w (MLOGP) :	-2.13
Log Po/w (SILICOS-IT) :	-0.75
Consensus Log Po/w :	-1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.06
Solubility :	233.0 mg/ml ; 0.869 mol/l
Class :	Very soluble
Log S (Ali) :	0.37
Solubility :	630.0 mg/ml ; 2.35 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.67
Solubility :	1250.0 mg/ml ; 4.65 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.09

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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