(R)-((1S,2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol

Introduction

CAS No. :	522-66-7	MDL No. :	MFCD00151107
Formula :	C20H26N2O2	Boiling Point :	-
Linear Structure Formula :	CH2OC19H22N2OH2	InChI Key :	-
M.W :	326.43	Pubchem ID :	-
Synonyms :		Chemical Name :	(R)-((1S,2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.55
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	100.21
TPSA :	45.59 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) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.04
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	2.69
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.043 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0572 mg/ml ; 0.000175 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.65
Solubility :	0.00726 mg/ml ; 0.0000222 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine