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

Introduction

CAS No. :	951-77-9	MDL No. :
Formula :	C9H13N3O4	Boiling Point :	-
Linear Structure Formula :	C5H8O2(OH)C4H2N2(O)NH2	InChI Key :	CKTSBUTUHBMZGZ-SHYZEUOFSA-N
M.W :	227.22	Pubchem ID :	13711
Synonyms :	Deoxycytidine;Cytosine deoxyriboside;dC;Deoxyribose cytidine	Chemical Name :	4-Amino-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	54.69
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) :	-8.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	-1.77
Log Po/w (WLOGP) :	-1.85
Log Po/w (MLOGP) :	-1.5
Log Po/w (SILICOS-IT) :	-1.37
Consensus Log Po/w :	-1.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.28
Solubility :	119.0 mg/ml ; 0.526 mol/l
Class :	Very soluble
Log S (Ali) :	-0.04
Solubility :	209.0 mg/ml ; 0.918 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.2
Solubility :	363.0 mg/ml ; 1.6 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.53

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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