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

Introduction

CAS No. :	7481-89-2	MDL No. :	MFCD00012188
Formula :	C9H13N3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WREGKURFCTUGRC-POYBYMJQSA-N
M.W :	211.22	Pubchem ID :	24066
Synonyms :	2',3'-Dideoxycytidine;ddC;dideoxycytidine, Brand name: Hivid.;2′-3′-dideoxycytidine;2’,3’-Dideoxycytidine;Ro 24-2027/000;NSC 606170;Dideoxycytidine	Chemical Name :	4-Amino-1-((2R,5S)-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidin-2(1H)-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.52
TPSA :	90.37 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) :	-8.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	-0.82
Log Po/w (MLOGP) :	-0.3
Log Po/w (SILICOS-IT) :	-0.47
Consensus Log Po/w :	-0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.49
Solubility :	67.6 mg/ml ; 0.32 mol/l
Class :	Very soluble
Log S (Ali) :	-0.1
Solubility :	168.0 mg/ml ; 0.794 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.6
Solubility :	52.9 mg/ml ; 0.251 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.25

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H351-H361	Packing Group:	N/A
GHS Pictogram:

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