50-89-5 1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)

Introduction

CAS No. :	50-89-5	MDL No. :	MFCD00006537
Formula :	C10H14N2O5	Boiling Point :	-
Linear Structure Formula :	HOCH2CHCH(OH)CH2CHON2C4H2O2CH3	InChI Key :	IQFYYKKMVGJFEH-XLPZGREQSA-N
M.W :	242.23	Pubchem ID :	5789
Synonyms :	DThyd;NSC 21548;AI3-52267;Doxribtimine;Thymine deoxyriboside;dT;2’-deoxy-5-methyl-Uridine;2’-deoxy Thymidine;5-Methyldeoxyuridine;2'-Deoxythymidine;Deoxythymidine	Chemical Name :	1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

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 :	58.07
TPSA :	104.55 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) :	-8.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	-1.84
Log Po/w (MLOGP) :	-1.15
Log Po/w (SILICOS-IT) :	-0.04
Consensus Log Po/w :	-0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.73
Solubility :	44.7 mg/ml ; 0.185 mol/l
Class :	Very soluble
Log S (Ali) :	-0.53
Solubility :	71.1 mg/ml ; 0.293 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	86.3 mg/ml ; 0.356 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.64

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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