N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide hydrochloride

Introduction

CAS No. :	122892-31-3	MDL No. :	MFCD00881710
Formula :	C20H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZTOUXLLIPWWHSR-UHFFFAOYSA-N
M.W :	394.89	Pubchem ID :	129791
Synonyms :	HSR803;Itopride (hydrochloride);Ganaton;Itopride hydrochloride	Chemical Name :	N-(4-(2-(Dimethylamino)ethoxy)benzyl)-3,4-dimethoxybenzamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	107.68
TPSA :	60.03 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) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	2.11
Log Po/w (SILICOS-IT) :	3.07
Consensus Log Po/w :	2.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0472 mg/ml ; 0.000119 mol/l
Class :	Soluble
Log S (Ali) :	-4.05
Solubility :	0.0352 mg/ml ; 0.0000892 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.19
Solubility :	0.000254 mg/ml ; 0.000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.59

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	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