(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol (2R,3R)-2,3-dihydroxysuccinate

Introduction

CAS No. :	124937-52-6	MDL No. :	MFCD07771985
Formula :	C26H37NO7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TWHNMSJGYKMTRB-KXYUELECSA-N
M.W :	475.57	Pubchem ID :	443878
Synonyms :	PNU-200583E;Kabi-2234;Tolterodine (tartrate)	Chemical Name :	(R)-2-(3-(Diisopropylamino)-1-phenylpropyl)-4-methylphenol (2R,3R)-2,3-dihydroxysuccinate

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.46
Num. rotatable bonds :	10
Num. H-bond acceptors :	8.0
Num. H-bond donors :	5.0
Molar Refractivity :	131.45
TPSA :	138.53 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 :	Yes
Log Kp (skin permeation) :	-8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.2
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	5.2
Consensus Log Po/w :	3.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.227 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.048 mg/ml ; 0.000101 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.54
Solubility :	0.000136 mg/ml ; 0.000000286 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.31

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine