5-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H

Introduction

CAS No. :	170729-80-3	MDL No. :
Formula :	C23H21F7N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATALOFNDEOCMKK-OITMNORJSA-N
M.W :	534.43	Pubchem ID :	135413536
Synonyms :	MK-0869;MK-869;US brand name: Emend;ONO-7436;Emend;L-754030	Chemical Name :	5-(((2R,3S)-2-((R)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-1H-1,2,4-triazol-3(2H)-one

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.39
Num. rotatable bonds :	8
Num. H-bond acceptors :	12.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.82
TPSA :	83.24 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.24
Log Po/w (XLOGP3) :	4.2
Log Po/w (WLOGP) :	6.5
Log Po/w (MLOGP) :	4.05
Log Po/w (SILICOS-IT) :	5.77
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.61
Solubility :	0.00131 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.66
Solubility :	0.00118 mg/ml ; 0.0000022 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000609 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.57

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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