(S)-2-((S)-Quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one hydrochloride

Introduction

CAS No. :	135729-62-3	MDL No. :
Formula :	C19H25ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLDRWYVIKMSFFB-SSPJITILSA-N
M.W :	332.87	Pubchem ID :	6918303
Synonyms :	Palonosetron (hydrochloride);RS 25259;RS 25259 197;Palonosetron HCl	Chemical Name :	(S)-2-((S)-Quinuclidin-3-yl)-2,3,3a,4,5,6-hexahydro-1H-benzo[de]isoquinolin-1-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.96
TPSA :	23.55 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) :	-5.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	2.7
Log Po/w (MLOGP) :	3.43
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.28
Solubility :	0.0175 mg/ml ; 0.0000525 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.75
Solubility :	0.0591 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.86
Solubility :	0.0463 mg/ml ; 0.000139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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