(R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-

Introduction

CAS No. :	913358-93-7	MDL No. :	MFCD14636620
Formula :	C29H35ClN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	495.05	Pubchem ID :	-
Synonyms :	ACT 078573 hydrochloride;Almorexant (hydrochloride);ACT 078573;ACT-078573 HCl;Almorexant hydrochloride	Chemical Name :	(R)-2-((S)-6,7-Dimethoxy-1-(4-(trifluoromethyl)phenethyl)-3,4-dihydroisoquinolin-2(1H)-yl)-N-methyl-2-phenylacetamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.34
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	146.8
TPSA :	50.8 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.29
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	3.61
Log Po/w (SILICOS-IT) :	5.68
Consensus Log Po/w :	4.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.66
Solubility :	0.000109 mg/ml ; 0.000000219 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.15
Solubility :	0.0000354 mg/ml ; 0.0000000716 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.12
Solubility :	0.000000374 mg/ml ; 0.0000000008 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.25

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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