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

Introduction

CAS No. :	3056-17-5	MDL No. :	MFCD00132921
Formula :	C10H12N2O4	Boiling Point :	-
Linear Structure Formula :	CH3C4H2N2O2C5H7O2	InChI Key :	XNKLLVCARDGLGL-JGVFFNPUSA-N
M.W :	224.21	Pubchem ID :	18283
Synonyms :	d4T;BMY 27857;Zerit;Stavudinum;NSC 163661	Chemical Name :	1-((2R,5S)-5-(Hydroxymethyl)-2,5-dihydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	56.44
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) :	-8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	-0.81
Log Po/w (WLOGP) :	-1.03
Log Po/w (MLOGP) :	-0.43
Log Po/w (SILICOS-IT) :	0.44
Consensus Log Po/w :	-0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	30.6 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	74.0 mg/ml ; 0.33 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.79
Solubility :	36.6 mg/ml ; 0.163 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.62

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P260-P202-P201-P280-P308+P313	UN#:	N/A
Hazard Statements:	H373-H341	Packing Group:	N/A
GHS Pictogram:

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