4-(2-(Dipropylamino)ethyl)indolin-2-one hydrochloride

Introduction

CAS No. :	91374-20-8	MDL No. :	MFCD01754173
Formula :	C16H25ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XDXHAEQXIBQUEZ-UHFFFAOYSA-N
M.W :	296.84	Pubchem ID :	68727
Synonyms :	SKF 101468 hydrochloride;Ropinirole (hydrochloride);SKF-101468A;Ropinirole HCl	Chemical Name :	4-(2-(Dipropylamino)ethyl)indolin-2-one hydrochloride

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	90.21
TPSA :	32.34 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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.65
Solubility :	0.0672 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0408 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.43
Solubility :	0.0011 mg/ml ; 0.00000371 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.46

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P270-P273-P280-P301+P312+P330-P304+P312-P305+P351+P338-P314-P337+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H319-H332-H372-H400	Packing Group:	Ⅲ
GHS Pictogram:

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