4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidin-2(1H)-one

Introduction

CAS No. :	838-07-3	MDL No. :	MFCD00006549
Formula :	C10H15N3O4	Boiling Point :	-
Linear Structure Formula :	HOCH2C4H5OOHC4HCH3N2ONH2	InChI Key :	LUCHPKXVUGJYGU-XLPZGREQSA-N
M.W :	241.24	Pubchem ID :	440055
Synonyms :	5-Methyldeoxycytidine	Chemical Name :	4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	59.65
TPSA :	110.6 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) :	-8.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	-1.54
Log Po/w (MLOGP) :	-1.2
Log Po/w (SILICOS-IT) :	-0.9
Consensus Log Po/w :	-0.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.58
Solubility :	63.0 mg/ml ; 0.261 mol/l
Class :	Very soluble
Log S (Ali) :	-0.42
Solubility :	91.5 mg/ml ; 0.379 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.18
Solubility :	159.0 mg/ml ; 0.658 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.67

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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