N-(1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)is

Introduction

CAS No. :	110522-75-3	MDL No. :	MFCD00079383
Formula :	C13H19N3O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PDTIVAGPIHEWDX-IQJOONFLSA-N
M.W :	297.31	Pubchem ID :	688503
Synonyms :	N4-Isobutyryl-2'-deoxycytidine	Chemical Name :	N-(1-((2R,4S,5R)-4-Hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-2-oxo-1,2-dihydropyrimidin-4-yl)isobutyramide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.62
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	74.21
TPSA :	113.68 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) :	-8.08 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	0.05
Log Po/w (WLOGP) :	-1.04
Log Po/w (MLOGP) :	-1.23
Log Po/w (SILICOS-IT) :	-0.51
Consensus Log Po/w :	-0.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.6
Solubility :	7.53 mg/ml ; 0.0253 mol/l
Class :	Very soluble
Log S (Ali) :	-1.99
Solubility :	3.04 mg/ml ; 0.0102 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.96
Solubility :	32.5 mg/ml ; 0.109 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.88

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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