(S)-N-((S)-Quinuclidin-3-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide

Introduction

CAS No. :	177793-79-2	MDL No. :	MFCD28144997
Formula :	C18H24N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KOAZNWLKDYIEHQ-DLBZAZTESA-N
M.W :	284.40	Pubchem ID :	15338431
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.61
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	87.91
TPSA :	32.34 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 :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	1.94
Log Po/w (MLOGP) :	2.7
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.131 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-3.06
Solubility :	0.246 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0233 mg/ml ; 0.000082 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.2

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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