2-(6-Fluoro-1H-indol-3-yl)-N-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)ethanamine hydrochloride

Introduction

CAS No. :	467458-02-2	MDL No. :	MFCD25372046
Formula :	C20H20ClF5N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXOQNPANAFXKTN-UHFFFAOYSA-N
M.W :	434.83	Pubchem ID :	21071391
Synonyms :	Lu AE58054 Hydrochloride;Idalopirdine Hydrochloride	Chemical Name :	2-(6-Fluoro-1H-indol-3-yl)-N-(3-(2,2,3,3-tetrafluoropropoxy)benzyl)ethanamine hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.3
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.44
TPSA :	37.05 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.77
Log Po/w (WLOGP) :	7.67
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	6.29
Consensus Log Po/w :	4.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.96
Solubility :	0.000477 mg/ml ; 0.0000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.00021 mg/ml ; 0.000000482 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.63
Solubility :	0.00000102 mg/ml ; 0.0000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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