1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Introduction

CAS No. :	3416-05-5	MDL No. :	MFCD00010570
Formula :	C10H14N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XKKCQTLDIPIRQD-JGVFFNPUSA-N
M.W :	226.23	Pubchem ID :	65119
Synonyms :	3′-deoxy Thymidine;ddThd;d2T;2’,3’-Dideoxythymidine	Chemical Name :	1-((2R,5S)-5-(Hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.91
TPSA :	84.32 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) :	-8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.57
Log Po/w (XLOGP3) :	-0.6
Log Po/w (WLOGP) :	-0.81
Log Po/w (MLOGP) :	-0.35
Log Po/w (SILICOS-IT) :	0.85
Consensus Log Po/w :	0.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.01
Solubility :	22.1 mg/ml ; 0.0977 mol/l
Class :	Very soluble
Log S (Ali) :	-0.7
Solubility :	45.2 mg/ml ; 0.2 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.25
Solubility :	12.6 mg/ml ; 0.0556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.37

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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