(2R,3R,4R,5R)-2-(5-Fluoro-2-oxo-4-(((pentyloxy)carbonyl)amino)pyrimidin-1(2H)-yl)-5-methyltetrahydro

Introduction

CAS No. :	162204-20-8	MDL No. :	MFCD07369303
Formula :	C19H26FN3O8	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMJHGZFQHPCWQZ-GWBBYGMBSA-N
M.W :	443.42	Pubchem ID :	46243729
Synonyms :	5'-Deoxy-5-fluoro-N-[(pentyloxy)carbonyl]cytidine 2',3'-diacetate	Chemical Name :	(2R,3R,4R,5R)-2-(5-Fluoro-2-oxo-4-(((pentyloxy)carbonyl)amino)pyrimidin-1(2H)-yl)-5-methyltetrahydrofuran-3,4-diyl diacetate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	12
Num. H-bond acceptors :	10.0
Num. H-bond donors :	1.0
Molar Refractivity :	104.73
TPSA :	135.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	1.71
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.17
Consensus Log Po/w :	1.54

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.426 mg/ml ; 0.00096 mol/l
Class :	Soluble
Log S (Ali) :	-4.16
Solubility :	0.0306 mg/ml ; 0.0000689 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.343 mg/ml ; 0.000774 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.13

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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