(S)-2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide hydrobromide

Introduction

CAS No. :	133099-07-7	MDL No. :
Formula :	C28H31BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UQAVIASOPREUIT-VQIWEWKSSA-N
M.W :	507.46	Pubchem ID :	444030
Synonyms :	UK-88525 hydrobromide;Darifenacin (hydrobromide);UK 88525-04;UK-88525;Darifenacin HBr	Chemical Name :	(S)-2-(1-(2-(2,3-Dihydrobenzofuran-5-yl)ethyl)pyrrolidin-3-yl)-2,2-diphenylacetamide hydrobromide

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.32
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	140.9
TPSA :	55.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.61
Log Po/w (WLOGP) :	4.53
Log Po/w (MLOGP) :	4.07
Log Po/w (SILICOS-IT) :	5.23
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.46
Solubility :	0.000175 mg/ml ; 0.000000345 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.54
Solubility :	0.000147 mg/ml ; 0.000000289 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.28
Solubility :	0.00000264 mg/ml ; 0.0000000052 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.05

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

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