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

Introduction

CAS No. :	6119-70-6	MDL No. :	MFCD29075629
Formula :	C40H58N4O12S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	818.97	Pubchem ID :	-
Synonyms :		Chemical Name :	(R)-(6-methoxyquinolin-4-yl)((1S,2S,4S,5R)-5-vinylquinuclidin-2-yl)methanol sulfate hydrate(2:1:4)

Physicochemical Properties

Num. heavy atoms :	57
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.45
Num. rotatable bonds :	8
Num. H-bond acceptors :	16.0
Num. H-bond donors :	8.0
Molar Refractivity :	225.88
TPSA :	211.08 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-11.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	-1.21
Log Po/w (SILICOS-IT) :	3.11
Consensus Log Po/w :	2.05

Druglikeness

Lipinski :	3.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	5.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.0146 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.15
Solubility :	0.058 mg/ml ; 0.0000708 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.31
Solubility :	0.0403 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	7.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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