(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate

Introduction

CAS No. :	6119-47-7	MDL No. :	MFCD00151248
Formula :	C20H29ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	396.91	Pubchem ID :	-
Synonyms :	Quinine HCl Dihydrate	Chemical Name :	(R)-(6-Methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol hydrochloride dihydrate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	112.8
TPSA :	64.05 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	3.14
Log Po/w (MLOGP) :	0.81
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	1.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.037 mg/ml ; 0.0000932 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.73
Solubility :	0.074 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0195 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.65

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P272-P280-P301+P312-P302+P352-P330-P333+P313-P363-P403-P501	UN#:	N/A
Hazard Statements:	H302-H316-H317-H335	Packing Group:	N/A
GHS Pictogram:

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