(S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-(((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-bi

Introduction

CAS No. :	603139-19-1	MDL No. :	MFCD11042419
Formula :	C25H27F4N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWIVDMJALNEADT-SFTDATJTSA-N
M.W :	525.56	Pubchem ID :	10152654
Synonyms :	MK-0822	Chemical Name :	(S)-N-(1-Cyanocyclopropyl)-4-fluoro-4-methyl-2-(((S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)-[1,1'-biphenyl]-4-yl)ethyl)amino)pentanamide

Physicochemical Properties

Num. heavy atoms :	36
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	11
Num. H-bond acceptors :	9.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.57
TPSA :	107.44 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.99
Log Po/w (XLOGP3) :	4.13
Log Po/w (WLOGP) :	7.0
Log Po/w (MLOGP) :	2.75
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00316 mg/ml ; 0.00000601 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.09
Solubility :	0.000424 mg/ml ; 0.000000807 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.0000018 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

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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