69221-14-3 (1S,2R,4S,5R)-1-Benzyl-2-(hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium chloride

Introduction

CAS No. :	69221-14-3	MDL No. :	MFCD00082423
Formula :	C26H29ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	420.97	Pubchem ID :	-
Synonyms :		Chemical Name :	(1S,2R,4S,5R)-1-Benzyl-2-(hydroxy(quinolin-4-yl)methyl)-5-vinylquinuclidin-1-ium chloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.35
Num. rotatable bonds :	5
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.45
TPSA :	33.12 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) :	-5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-3.52
Log Po/w (XLOGP3) :	5.17
Log Po/w (WLOGP) :	1.03
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	4.58
Consensus Log Po/w :	1.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.77
Solubility :	0.000712 mg/ml ; 0.00000169 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.61
Solubility :	0.00103 mg/ml ; 0.00000245 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.78
Solubility :	0.00000702 mg/ml ; 0.0000000167 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.74

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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