N-(4-Fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidin]-3'

Introduction

CAS No. :	1889279-16-6	MDL No. :	MFCD31619258
Formula :	C25H24F4N4O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VRVJKILQRBSEAG-LFPIHBKWSA-N
M.W :	536.48	Pubchem ID :	118958122
Synonyms :		Chemical Name :	N-(4-Fluorobenzyl)-2-((R)-5-(3-methylureido)-2',4'-dioxo-2,3-dihydrospiro[indene-1,5'-oxazolidin]-3'-yl)-N-((S)-1,1,1-trifluoropropan-2-yl)acetamide

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	10
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.21
TPSA :	108.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.9
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	3.19
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00814 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00305 mg/ml ; 0.00000569 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.05
Solubility :	0.0000475 mg/ml ; 0.0000000885 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.88

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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