(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)

Introduction

CAS No. :	875446-37-0	MDL No. :	MFCD16294903
Formula :	C30H25F10NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	637.51	Pubchem ID :	-
Synonyms :	MK-0859	Chemical Name :	(4S,5R)-5-(3,5-Bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)-[1,1'-biphenyl]-2-yl)methyl)-4-methyloxazolidin-2-one

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.37
Num. rotatable bonds :	9
Num. H-bond acceptors :	13.0
Num. H-bond donors :	0.0
Molar Refractivity :	142.97
TPSA :	38.77 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.72
Log Po/w (XLOGP3) :	8.83
Log Po/w (WLOGP) :	12.78
Log Po/w (MLOGP) :	6.98
Log Po/w (SILICOS-IT) :	9.45
Consensus Log Po/w :	8.55

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	3.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-9.06
Solubility :	0.00000055 mg/ml ; 0.0000000009 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.53
Solubility :	0.000000189 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-11.09
Solubility :	0.0000000051 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.82

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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