(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate succinate

Introduction

CAS No. :	242478-38-2	MDL No. :	MFCD09952287
Formula :	C27H32N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RXZMMZZRUPYENV-VROPFNGYSA-N
M.W :	480.55	Pubchem ID :	216457
Synonyms :	YM905;Solifenacin (succinate);YM-67905	Chemical Name :	(S)-(R)-Quinuclidin-3-yl 1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate succinate

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.44
Num. rotatable bonds :	7
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	137.96
TPSA :	107.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-8.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.41
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.52

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.19
Solubility :	0.31 mg/ml ; 0.000645 mol/l
Class :	Soluble
Log S (Ali) :	-2.76
Solubility :	0.833 mg/ml ; 0.00173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00238 mg/ml ; 0.00000495 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	5.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P201-P202-P280-P308+P313-P405-P501	UN#:	N/A
Hazard Statements:	H361	Packing Group:	N/A
GHS Pictogram:

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