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

Introduction

CAS No. :	1435-55-8	MDL No. :	MFCD00135599
Formula :	C20H26N2O2	Boiling Point :	-
Linear Structure Formula :	CH3OC9H5NCH(OH)C7H11NC2H5	InChI Key :	-
M.W :	326.43	Pubchem ID :	-
Synonyms :	(+)-Hydroquinidine;Hydroconquinine;Dihydroquinidine;Hydroquinidine	Chemical Name :	(S)-((1S,2R,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) :	3.17
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 :	2.89

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:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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