(E)-((2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octa

Introduction

CAS No. :	188181-42-2	MDL No. :	MFCD19443751
Formula :	C27H45N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FLFGNMFWNBOBGE-FNNZEKJRSA-N
M.W :	507.66	Pubchem ID :	6438895
Synonyms :	CP-4055	Chemical Name :	(E)-((2R,3S,4S,5R)-5-(4-Amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl octadec-9-enoate

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.74
Num. rotatable bonds :	19
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	142.02
TPSA :	136.9 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.46
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	4.36
Consensus Log Po/w :	4.01

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.12
Solubility :	0.00385 mg/ml ; 0.00000758 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.8
Solubility :	0.00000802 mg/ml ; 0.0000000158 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.00317 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.85

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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