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

Introduction

CAS No. :	130-95-0	MDL No. :	MFCD00198096
Formula :	C20H24N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LOUPRKONTZGTKE-WZBLMQSHSA-N
M.W :	324.42	Pubchem ID :	3034034
Synonyms :		Chemical Name :	(R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	99.73
TPSA :	45.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.36
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0632 mg/ml ; 0.000195 mol/l
Class :	Soluble
Log S (Ali) :	-3.5
Solubility :	0.103 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.016 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P270-P280-P301+P312-P302+P352	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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